439520
  -OEChem-05302104222D

 69 72  0     1  0  0  0  0  0999 V2000
    7.0628    1.4774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9506   -3.0540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -3.0749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640    3.5462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1212    1.8513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -0.0226    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.9288   -1.0226    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0628   -1.5226    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1968   -1.0226    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2868   -1.5294    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.8750    0.2821    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0628    0.4774    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1968   -0.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -2.5710    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750   -1.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -2.5641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4586   -0.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -0.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    1.2327    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3433   -3.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -0.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -2.5783    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1642    1.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5179    1.9770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    2.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    2.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9944   -1.6391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6021   -1.8284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7337   -0.7126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    0.3783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5259    0.7874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862   -0.1302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2820   -3.4210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -1.8942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -1.6365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6116   -2.2469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.9373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.1079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7835   -3.5678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5818   -3.5647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -0.4987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -0.4833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    0.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.5974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    0.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3783    1.8220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -3.5967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -3.5936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -0.5342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993    0.0905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -0.5247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -0.9080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -1.5947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -3.1983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5259    1.7874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848    0.8192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780    1.3515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9578   -3.6740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    2.3910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    2.4384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    1.5629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543    3.0091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    2.4768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3707    3.6740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  6  0  0  0
  1 59  1  0  0  0  0
  2 16  1  0  0  0  0
  2 62  1  0  0  0  0
 25  3  1  6  0  0  0
  3 66  1  0  0  0  0
  4 29  1  0  0  0  0
  4 69  1  0  0  0  0
  5 29  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 32  1  0  0  0  0
 10 14  1  0  0  0  0
 10 19  1  0  0  0  0
 10 23  1  0  0  0  0
 11 17  1  0  0  0  0
 11 21  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 18  1  0  0  0  0
 14 22  1  0  0  0  0
 14 37  1  1  0  0  0
 15 17  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 18  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 24  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
 20 49  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
 21 50  1  0  0  0  0
 22 25  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 25  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 25 58  1  0  0  0  0
 26 28  1  0  0  0  0
 26 60  1  0  0  0  0
 26 61  1  0  0  0  0
 27 63  1  0  0  0  0
 27 64  1  0  0  0  0
 27 65  1  0  0  0  0
 28 29  1  0  0  0  0
 28 67  1  0  0  0  0
 28 68  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439520

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
637

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDAAAAAGgAACAAADxSggAICCAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAEBIAAAAAQAAEAAAAAAGI6PSPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[(3R,5S,7R,12S)-3,7,12-trihydroxy-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>
4-[(3R,5S,7R,12S)-3,7,12-trihydroxy-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-[(3<I>R</I>,5<I>S</I>,7<I>R</I>,12<I>S</I>)-3,7,12-trihydroxy-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>
4-[(3R,5S,7R,12S)-3,7,12-trihydroxy-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>
4-[(3R,5S,7R,12S)-10,13-dimethyl-3,7,12-tris(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>
4-[(3R,5S,7R,12S)-3,7,12-trihydroxy-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/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13?,14-,15+,16?,17?,18?,19+,20-,22?,23?,24?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BHQCQFFYRZLCQQ-UMZBRFQRSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
408.28757437

> <PUBCHEM_MOLECULAR_FORMULA>
C24H40O5

> <PUBCHEM_MOLECULAR_WEIGHT>
408.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CCC(=O)O)C1CCC2C1([C@H](CC3C2[C@@H](C[C@H]4C3(CC[C@H](C4)O)C)O)O)C

> <PUBCHEM_CACTVS_TPSA>
98

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
408.28757437

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
7

> <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  23  3
11  17  3
14  37  5
21  27  3
25  3  6
6  20  3
7  15  3
8  16  3
9  13  3

$$$$
