2733768
  -OEChem-05302104252D

 79 82  0     1  0  0  0  0  0999 V2000
   14.0317    3.5257    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0628    0.0940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -4.4583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1212    0.4679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0102    3.7319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8255    4.5042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2379    2.5472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640    2.1627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -1.4060    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -2.4060    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -2.9060    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -2.4060    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2868   -2.9129    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750   -1.1013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -0.9060    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1968   -1.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -3.9545    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750   -2.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -3.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -1.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -4.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -2.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -0.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857   -0.1508    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3433   -4.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -1.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -2.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -3.9617    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1642    0.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5179    0.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    1.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    1.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7425    2.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0532    3.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -3.2512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -3.3253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -1.9810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7148   -0.9694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5259   -0.5960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847   -0.8234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862   -1.5137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2820   -4.8044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -3.2776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -3.0200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -4.5279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -3.8320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -2.3207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -1.4913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7835   -4.9512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5818   -4.9482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -1.8821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -1.8667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488   -0.4060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.2140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088   -0.4060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3783    0.4386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -4.9802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -4.9771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -1.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993   -1.2929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -1.9081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -2.2914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -2.9781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -4.5817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5259    0.4040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848   -0.5642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780   -0.0319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    1.0076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    1.0550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    0.1795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543    1.6256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    1.0933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.1463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3500    2.6242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7631    1.7493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3564    2.2816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0326    3.9391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4394    3.4068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2028    4.3212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1 34  1  0  0  0  0
 15  2  1  6  0  0  0
  2 65  1  0  0  0  0
 28  3  1  6  0  0  0
  3 73  1  0  0  0  0
  4 32  2  0  0  0  0
  5 79  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  8 74  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 23  1  1  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 10 35  1  6  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 11 36  1  1  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 37  1  6  0  0  0
 13 17  1  0  0  0  0
 13 22  1  0  0  0  0
 13 26  1  1  0  0  0
 14 20  1  0  0  0  0
 14 24  1  0  0  0  0
 14 38  1  6  0  0  0
 15 16  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 21  1  0  0  0  0
 17 25  1  0  0  0  0
 17 42  1  1  0  0  0
 18 20  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 21  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 27  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  6  0  0  0
 24 56  1  0  0  0  0
 25 28  1  0  0  0  0
 25 57  1  0  0  0  0
 25 58  1  0  0  0  0
 26 59  1  0  0  0  0
 26 60  1  0  0  0  0
 26 61  1  0  0  0  0
 27 28  1  0  0  0  0
 27 62  1  0  0  0  0
 27 63  1  0  0  0  0
 28 64  1  0  0  0  0
 29 31  1  0  0  0  0
 29 66  1  0  0  0  0
 29 67  1  0  0  0  0
 30 68  1  0  0  0  0
 30 69  1  0  0  0  0
 30 70  1  0  0  0  0
 31 32  1  0  0  0  0
 31 71  1  0  0  0  0
 31 72  1  0  0  0  0
 33 34  1  0  0  0  0
 33 75  1  0  0  0  0
 33 76  1  0  0  0  0
 34 77  1  0  0  0  0
 34 78  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2733768

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
858

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6OABAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDAAAAAHgQQCAAADxTlwAaCAALAAoIIAAEQEHBAAAAAAAAAAIEIAAAAEBIAgAAEQAAEFgCAAAGYyPCPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-oxopentyl]amino]ethanesulfonic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[[(4<I>R</I>)-4-[(3<I>R</I>,5<I>R</I>,8<I>R</I>,9<I>S</I>,10<I>S</I>,12<I>S</I>,13<I>R</I>,14<I>S</I>,17<I>R</I>)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1<I>H</I>-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid

> <PUBCHEM_IUPAC_NAME>
2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-3,12-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
AWDRATDZQPNJFN-VAYUFCLWSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
499.29675933

> <PUBCHEM_MOLECULAR_FORMULA>
C26H45NO6S

> <PUBCHEM_MOLECULAR_WEIGHT>
499.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C

> <PUBCHEM_CACTVS_TPSA>
132

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
499.29675933

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  35  6
11  36  5
12  37  6
13  26  5
14  38  6
17  42  5
15  2  6
24  30  6
28  3  6
9  23  5

$$$$
