Mrv1652310011601272D          

 38 41  0  0  1  0            999 V2000
   -0.9747    5.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2602    4.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977    4.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9347    4.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4527    4.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1687    5.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4542    5.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8832    5.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3984    6.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2053    6.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5486    4.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7417    4.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8457    5.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7838    6.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1277    4.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2602    5.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977    5.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0388    5.6285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1007    4.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3121    5.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6178    6.1430    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6798    5.1869    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9768    6.5846    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3207    4.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4248    5.9715    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4867    5.0154    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0658    5.5299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9076    4.5008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7219    7.3692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7687    4.1322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8832    5.0405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2318    5.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6202    6.3148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1028    6.8105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8728    5.3584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5289    7.1977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5757    3.9607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6402    5.7166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
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 10  9  1  0  0  0  0
 12 11  1  0  0  0  0
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 17  8  1  0  0  0  0
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 33 20  1  0  0  0  0
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 22 35  1  6  0  0  0
 23 36  1  1  0  0  0
 37 24  1  0  0  0  0
 25 38  1  1  0  0  0
M  END
> <DATABASE_ID>
BMDB0006886

> <DATABASE_NAME>
bmdb

> <SMILES>
[H]C(C)(CCCC(C)C)C1([H])CC[C@@]2([H])[C@]3([H])[C@]([H])(O)CC4([H])CC(=O)CC[C@]4(C)[C@@]3([H])CC([H])(O)[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+/m0/s1

> <INCHI_KEY>
HHVQPBXBALLUDF-PQEKZGLPSA-N

> <FORMULA>
C27H46O3

> <MOLECULAR_WEIGHT>
418.662

> <EXACT_MASS>
418.344695341

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
51.607062330267276

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,9R,10R,11S,15R)-9,16-dihydroxy-2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]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,10R,11S,15R)-9,16-dihydroxy-2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-one

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0006886

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

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

$$$$