447715
  -OEChem-04262420062D

 74 77  0     1  0  0  0  0  0999 V2000
    7.9506   -2.5935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -2.6143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640    4.0067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1212    2.3119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0628   -1.0620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1968   -0.5620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -0.5620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288    0.4380    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2868   -1.0688    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2787   -2.1104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750    0.7427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0789   -2.1035    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968    0.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0628    0.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.6313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750   -0.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -0.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -0.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -2.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -0.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    1.6932    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4120   -1.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -2.1177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1847   -3.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    1.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5179    2.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    2.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    3.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5862    0.3303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    1.4130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    1.4130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4124   -1.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9195    0.3527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9288    2.0580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    1.4380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -0.0737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993    0.5511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -0.0641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3783    2.2826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -0.4474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -1.1341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8686   -1.8046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3990   -4.2130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7948   -3.5212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9578   -3.2134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848    1.2798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780    1.8121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    2.8516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    2.8990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0085   -3.5988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7848   -4.4466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6326   -4.6703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543    3.4696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    2.9373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3707    4.1346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  6  0  0  0
  1 62  1  0  0  0  0
 24  2  1  6  0  0  0
  2 71  1  0  0  0  0
  3 30  1  0  0  0  0
  3 74  1  0  0  0  0
  4 30  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 31  1  1  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 32  1  6  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 33  1  6  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 20  1  1  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  1  1  0  0  0
 10 15  1  0  0  0  0
 10 19  1  0  0  0  0
 10 34  1  1  0  0  0
 11 17  1  0  0  0  0
 11 22  1  0  0  0  0
 11 35  1  6  0  0  0
 12 15  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 25  1  6  0  0  0
 15 41  1  0  0  0  0
 16 17  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
 17 45  1  0  0  0  0
 18 23  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 24  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  6  0  0  0
 22 56  1  0  0  0  0
 23 24  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
 24 59  1  0  0  0  0
 25 28  1  0  0  0  0
 25 60  1  0  0  0  0
 25 61  1  0  0  0  0
 26 29  1  0  0  0  0
 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
 29 30  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
447715

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
649

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDAAAAAGgAACAAADxSggAICCAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAEBIAAAAAQAAEAAAAAAGI6PSPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-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,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-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>S</I>,6<I>R</I>,7<I>R</I>,8<I>S</I>,9<I>S</I>,10<I>S</I>,13<I>R</I>,14<I>S</I>,17<I>R</I>)-6-ethyl-3,7-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,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-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,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-10,13-dimethyl-3,7-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,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-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/C26H44O4/c1-5-17-21-14-16(27)10-12-26(21,4)20-11-13-25(3)18(15(2)6-9-22(28)29)7-8-19(25)23(20)24(17)30/h15-21,23-24,27,30H,5-14H2,1-4H3,(H,28,29)/t15-,16-,17-,18-,19+,20+,21+,23+,24-,25-,26-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZXERDUOLZKYMJM-ZWECCWDJSA-N

> <PUBCHEM_XLOGP3_AA>
5.7

> <PUBCHEM_EXACT_MASS>
420.32395988

> <PUBCHEM_MOLECULAR_FORMULA>
C26H44O4

> <PUBCHEM_MOLECULAR_WEIGHT>
420.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1C2CC(CCC2(C3CCC4(C(C3C1O)CCC4C(C)CCC(=O)O)C)C)O

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

> <PUBCHEM_CACTVS_TPSA>
77.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
420.32395988

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
11

> <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>
12  1  6
10  34  5
11  35  6
15  25  6
24  2  6
22  27  6
5  31  5
6  32  6
7  33  6
8  20  5
9  21  5

$$$$