Mrv0541 02231220542D          

 33 36  0  0  1  0            999 V2000
   12.7031  -10.2480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9974   -9.1049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1525  -10.4667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5390   -5.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1800   -5.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0561   -7.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4252   -9.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7131   -8.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6701   -6.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4771   -6.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4152   -7.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8382   -9.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3533   -9.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962  -10.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7107   -9.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7107  -11.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1396  -11.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1396   -8.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7320   -5.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6082   -7.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4252  -10.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962  -10.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3533   -8.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5686   -9.6753    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1396   -9.6753    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8541  -10.9128    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8541   -8.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8541  -10.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4252  -10.0878    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5686   -8.8503    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2818  -11.3253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5686  -11.3253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8541   -7.6128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4 19  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
 29  7  1  1  0  0  0
 30  8  1  1  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
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 12 13  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 15 29  1  0  0  0  0
 16 22  1  0  0  0  0
 21 16  1  0  0  0  0
 17 21  1  0  0  0  0
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 18 27  1  0  0  0  0
 20 23  1  0  0  0  0
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 23 30  1  0  0  0  0
 24 28  1  0  0  0  0
 24 30  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 28  1  0  0  0  0
 26 32  1  6  0  0  0
 27 33  1  1  0  0  0
 27 30  1  0  0  0  0
 25  3  1  6  0  0  0
 27  2  1  6  0  0  0
 24  1  1  1  0  0  0
M  END
> <DATABASE_ID>
BMDB0006887

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@]12CCC(C(C)CCCC(C)C)[C@@]1(C)C([H])(O)C[C@@]1([H])C2[C@H](O)CC2CC(=O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C27H46O3/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(15-24(30)27(20,21)5)26(4)12-11-19(28)13-18(26)14-23(25)29/h16-18,20-25,29-30H,6-15H2,1-5H3/t17?,18?,20?,21-,22+,23-,24-,25?,26+,27-/m1/s1

> <INCHI_KEY>
HHVQPBXBALLUDF-JEUKKHAPSA-N

> <FORMULA>
C27H46O3

> <MOLECULAR_WEIGHT>
418.6523

> <EXACT_MASS>
418.344695338

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
51.37542916438328

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,9R,11R,15R)-9,16-dihydroxy-2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-one

> <ALOGPS_LOGP>
4.73

> <JCHEM_LOGP>
5.186393449666669

> <ALOGPS_LOGS>
-5.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.986676644374217

> <JCHEM_PKA_STRONGEST_BASIC>
-0.17839052846966374

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
121.84639999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.49e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,9R,11R,15R)-9,16-dihydroxy-2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-one

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0006887

> <GENERIC_NAME>
7a,12a-Dihydroxy-5b-cholestan-3-one

> <SYNONYMS>
5b-cholestane-7a,12a-diol-3-one; 5beta-cholestane-7alpha,12alpha-diol-3-one; 7a,12a-Dihydroxy-5b-cholestan-3-one; 7alpha,12alpha-Dihydroxy-5beta-cholestan-3-one

$$$$