5283820
  -OEChem-04262402452D

 68 71  0     1  0  0  0  0  0999 V2000
    6.1847   -3.7290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -2.7120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640    3.9090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1212    2.2142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -0.6597    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9288    0.3403    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0628   -1.1597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -0.6597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2868   -1.1666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750    0.6450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2787   -2.2082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628    0.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968    0.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -0.9644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -2.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -0.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.7290    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3599   -0.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -2.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    1.5956    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2945   -0.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -1.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -2.2154    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1642    1.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5179    2.3399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    2.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    2.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -1.5049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -1.5790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -0.2347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7148    0.7769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2820   -3.0581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    1.3152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    1.3152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    0.9229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862    0.2326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -1.5313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -1.2737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -2.7816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -2.0857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.5744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195    0.2550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7195   -3.0358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -0.1358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -0.1204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    1.3403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.9603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    1.3403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -3.2338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -3.2308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3783    2.1849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -0.1714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993    0.4534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -0.1618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -0.5451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -1.2318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8686   -1.9023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848    1.1821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780    1.7144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    2.7539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    2.8013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    1.9258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7228   -4.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543    3.3720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    2.8396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3707    4.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 17  1  1  6  0  0  0
  1 64  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  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 29  1  6  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 19  1  1  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 13  1  0  0  0  0
  8 31  1  6  0  0  0
  9 11  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 21  1  0  0  0  0
 10 32  1  6  0  0  0
 11 17  1  0  0  0  0
 11 20  1  0  0  0  0
 11 33  1  1  0  0  0
 12 13  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 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 24  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  6  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 59  1  0  0  0  0
 25 60  1  0  0  0  0
 26 61  1  0  0  0  0
 26 62  1  0  0  0  0
 26 63  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>
5283820

> <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>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDAAAAAGgAACAAADxSggAICCAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAEBIAAAAAQAAEAAAAAAHIyPCPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4R)-4-[(3R,5R,6S,8S,9S,10R,13R,14S,17R)-3,6-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,6S,8S,9S,10R,13R,14S,17R)-3,6-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>,6<I>S</I>,8<I>S</I>,9<I>S</I>,10<I>R</I>,13<I>R</I>,14<I>S</I>,17<I>R</I>)-3,6-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,6S,8S,9S,10R,13R,14S,17R)-3,6-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,6S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3,6-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,6S,8S,9S,10R,13R,14S,17R)-3,6-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(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/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>
DGABKXLVXPYZII-SIBKNCMHSA-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(CCC3C2CC(C4C3(CCC(C4)O)C)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([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>
17  1  6
10  32  6
11  33  5
24  2  6
21  26  6
5  29  6
6  19  5
7  30  5
8  31  6
9  22  5

$$$$