Mrv0541 02231219182D          

 33 36  0  0  1  0            999 V2000
    7.7016   -5.7104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7016   -6.5193    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2742   -6.5193    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0038   -6.9158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5605   -6.9158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4867   -5.4567    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0038   -5.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2742   -5.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4867   -6.7730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9545   -6.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0038   -7.7484    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5605   -7.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2742   -8.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4867   -4.6161    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7016   -4.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5605   -6.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8627   -6.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9221   -4.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2242   -4.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8627   -8.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7334   -4.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6357   -4.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3494   -4.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331   -6.9158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3494   -5.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0631   -4.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331   -7.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2742   -7.3440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0038   -6.0911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7016   -7.3440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4867   -6.2814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6410   -8.1677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4777   -8.1677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  1  1  0  0  0  0
  7  1  1  0  0  0  0
  1 15  1  1  0  0  0
  4  2  1  0  0  0  0
  9  2  1  0  0  0  0
  2 30  1  6  0  0  0
  8  3  1  0  0  0  0
  5  3  1  0  0  0  0
  4  3  1  0  0  0  0
  3 28  1  6  0  0  0
 11  4  1  0  0  0  0
  4 29  1  1  0  0  0
 12  5  1  0  0  0  0
  5 16  1  1  0  0  0
 17  5  1  0  0  0  0
 10  6  1  0  0  0  0
 14  6  1  0  0  0  0
  6 31  1  6  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 13 11  1  0  0  0  0
 20 12  2  0  0  0  0
 13 12  1  0  0  0  0
 19 14  1  0  0  0  0
 14 21  1  6  0  0  0
 24 17  1  0  0  0  0
 19 18  1  0  0  0  0
 22 18  1  0  0  0  0
 27 20  1  0  0  0  0
 23 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 23  1  0  0  0  0
 27 24  1  0  0  0  0
 11 32  1  6  0  0  0
 33 27  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB022786

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h15,17-18,21-25,29H,6-14,16H2,1-5H3/t18-,21-,22+,23+,24-,25+,26+,27-/m1/s1

> <INCHI_KEY>
IOIZWEJGGCZDOL-RQDYSCIWSA-N

> <FORMULA>
C27H44O2

> <MOLECULAR_WEIGHT>
400.6371

> <EXACT_MASS>
400.334130652

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
50.60210025081398

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,9R,10S,11S,14R,15R)-9-hydroxy-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one

> <ALOGPS_LOGP>
5.46

> <JCHEM_LOGP>
6.371370181666665

> <ALOGPS_LOGS>
-6.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.946034043249984

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.14119467931331

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6353871697001251

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
121.15759999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.69e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7α-hydroxy-4-cholesten-3-one

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB022786

> <GENERIC_NAME>
7a-Hydroxy-cholestene-3-one

$$$$