21116917
  -OEChem-05302104302D

 79 82  0     1  0  0  0  0  0999 V2000
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    9.6812   -3.9663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9056   -2.6197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8518    0.9391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7623    3.9969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1159    4.5350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4946    2.6339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6594   -1.9348    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.9273   -1.9348    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0173   -2.4416    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6056   -0.6301    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0093   -3.4832    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7934   -0.4348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8094   -3.4763    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6056   -2.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1892   -1.4348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9114   -4.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0905   -1.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6594    0.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0739   -4.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9163    0.3205    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0250   -1.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1426   -2.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1343   -3.4905    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8948    0.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2484    1.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2054    1.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1840    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4731    2.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7838    3.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3948    0.0402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3168   -1.0425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8154   -4.0963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3546   -2.8064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1430   -2.5488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6501   -1.8495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4748   -4.5059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3096    0.1926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6450   -1.4464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4051   -1.4369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9381   -1.8202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5310   -2.5069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5991   -3.1774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9153   -0.0930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5086    0.4393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6884   -4.5862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8344    1.5262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7870    0.6507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1849    2.0968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000   -3.2884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
 20  2  1  1  0  0  0
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 30  3  1  6  0  0  0
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 17 41  1  1  0  0  0
 18 19  1  0  0  0  0
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 19 44  1  0  0  0  0
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 20 23  1  0  0  0  0
 20 46  1  0  0  0  0
 21 22  1  0  0  0  0
 21 47  1  0  0  0  0
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 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
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 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
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 26 58  1  0  0  0  0
 26 59  1  0  0  0  0
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 27 32  1  6  0  0  0
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 29 65  1  0  0  0  0
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 31 67  1  0  0  0  0
 31 68  1  0  0  0  0
 32 70  1  0  0  0  0
 32 71  1  0  0  0  0
 32 72  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
21116917

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
950

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6PABAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDAAAAAHgAQCAAADxThgAYCCALAAoAIAAGQGDAAAAAAAAAAAIGIAAACEBIAgCAEQAAEFgCQAAGY6PSPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[[(4<I>R</I>)-4-[(3<I>R</I>,5<I>R</I>,7<I>S</I>,8<I>R</I>,9<I>S</I>,10<I>S</I>,13<I>R</I>,14<I>S</I>,17<I>R</I>)-7-hydroxy-10,13-dimethyl-3-sulfooxy-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]acetic acid

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H43NO8S/c1-15(4-7-22(29)27-14-23(30)31)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(35-36(32,33)34)12-16(25)13-21(24)28/h15-21,24,28H,4-14H2,1-3H3,(H,27,29)(H,30,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21+,24+,25+,26-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DKXXSIJHWWVNMO-XROMFQGDSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
529.27093850

> <PUBCHEM_MOLECULAR_FORMULA>
C26H43NO8S

> <PUBCHEM_MOLECULAR_WEIGHT>
529.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)OS(=O)(=O)O)C)O)C

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

> <PUBCHEM_CACTVS_TPSA>
159

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
529.27093850

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <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  37  6
12  25  5
13  38  5
14  39  6
15  28  5
16  40  6
17  41  5
20  2  5
27  32  6
30  3  6

$$$$
