222528
  -OEChem-05302104222D

 68 71  0     1  0  0  0  0  0999 V2000
    7.0628    1.2008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -3.3515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640    3.2695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1212    1.5747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -0.2992    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -1.2992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -1.7992    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -1.2992    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2868   -1.8060    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750    0.0055    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628    0.2008    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1968   -0.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -2.8476    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750   -1.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -2.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -0.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -1.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    0.9560    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3433   -3.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -0.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -1.7699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -2.8549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1642    1.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5179    1.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    2.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    2.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -2.1444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -2.2185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -0.8742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7148    0.1374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5259    0.5108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    0.2834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862   -0.4069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2820   -3.6976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -2.1708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -1.9132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -3.4211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -2.7252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -1.2139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.3845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7835   -3.8444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5818   -3.8414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -0.7753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -0.7599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    0.7008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.3208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    0.7008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3783    1.5454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -3.8734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -3.8703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -0.8109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993   -0.1861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -0.8013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -1.1846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -1.8713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -3.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5259    1.5108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848    0.5426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780    1.0749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    2.1144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    2.1618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    1.2863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543    2.7324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    2.2001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3707    3.3974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  6  0  0  0
  1 59  1  0  0  0  0
 24  2  1  6  0  0  0
  2 65  1  0  0  0  0
  3 28  1  0  0  0  0
  3 68  1  0  0  0  0
  4 28  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 19  1  1  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 29  1  6  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 30  1  1  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 31  1  6  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
  9 22  1  1  0  0  0
 10 16  1  0  0  0  0
 10 20  1  0  0  0  0
 10 32  1  6  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 17  1  0  0  0  0
 13 21  1  0  0  0  0
 13 36  1  1  0  0  0
 14 16  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 23  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  6  0  0  0
 20 50  1  0  0  0  0
 21 24  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 23 24  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 24 58  1  0  0  0  0
 25 27  1  0  0  0  0
 25 60  1  0  0  0  0
 25 61  1  0  0  0  0
 26 62  1  0  0  0  0
 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
 27 28  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
222528

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
605

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDAAAAAGgAACAAADxSggAICCAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAEBIAAAAAQAAEAAAAAAGIyPCPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(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]pentanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(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]pentanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(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]pentanoic acid

> <PUBCHEM_IUPAC_NAME>
(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]pentanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(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]pentanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(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]valeric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KXGVEGMKQFWNSR-LLQZFEROSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
392.29265975

> <PUBCHEM_MOLECULAR_FORMULA>
C24H40O4

> <PUBCHEM_MOLECULAR_WEIGHT>
392.6

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCC(=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>
77.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
392.29265975

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
11  1  6
10  32  6
13  36  5
24  2  6
20  26  6
5  19  5
6  29  6
7  30  5
8  31  6
9  22  5

$$$$
