Mrv0541 02241204052D          

 30 33  0  0  1  0            999 V2000
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    9.2713   -6.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9857   -5.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9857   -5.0843    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2713   -4.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5568   -5.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7002   -6.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4147   -5.9093    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4147   -5.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7002   -4.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1291   -4.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1291   -3.8468    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4147   -3.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7002   -3.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9138   -4.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3987   -4.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9138   -3.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2736   -3.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1687   -2.8072    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9757   -2.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9857   -4.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5277   -3.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3347   -3.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8867   -3.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6167   -2.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6937   -3.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6318   -4.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1291   -6.3218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8423   -6.3218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2458   -4.1320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 19 20  1  0  0  0  0
  4 21  1  1  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
  8 28  1  6  0  0  0
  1 29  2  0  0  0  0
 26 30  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0012459

> <DATABASE_NAME>
bmdb

> <SMILES>
CC(CO)CCC[C@@H](C)C1CCC2C3[C@H](O)CC4=CC(=O)CC[C@]4(C)C3CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C27H44O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h14,17-18,21-25,28,30H,5-13,15-16H2,1-4H3/t17?,18-,21?,22?,23?,24-,25?,26+,27-/m1/s1

> <INCHI_KEY>
KVJVJJWIEXCECB-JZGXDVPNSA-N

> <FORMULA>
C27H44O3

> <MOLECULAR_WEIGHT>
416.6365

> <EXACT_MASS>
416.329045274

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
50.786615311087246

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,9R,15R)-9-hydroxy-14-[(2R)-7-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one

> <ALOGPS_LOGP>
4.60

> <JCHEM_LOGP>
5.012645295

> <ALOGPS_LOGS>
-5.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.41832287471465

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.14119467931331

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6026039801278201

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
123.00929999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.89e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,9R,15R)-9-hydroxy-14-[(2R)-7-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0012459

> <GENERIC_NAME>
7 alpha,26-Dihydroxy-4-cholesten-3-one

$$$$