Mrv0541 02241201482D          

 32 35  0  0  1  0            999 V2000
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    8.6619   -5.8932    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8048   -4.6503    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3734   -5.4818    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8048   -5.4818    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6619   -6.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0848   -5.8932    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5163   -4.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2277   -2.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9391   -3.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0848   -4.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9505   -7.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5163   -3.4160    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9505   -5.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3734   -4.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2277   -5.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3734   -7.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0848   -6.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2277   -4.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6505   -2.9961    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2305   -6.7160    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2305   -5.8932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6619   -5.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8048   -3.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3111   -3.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5105   -7.1360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8048   -2.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0819   -2.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3705   -4.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6781   -2.1038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4083   -6.2557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8260   -6.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  6  2  1  0  0  0  0
 14  2  1  0  0  0  0
  2 23  1  1  0  0  0
 11  3  1  0  0  0  0
  8  3  1  0  0  0  0
  3 24  1  1  0  0  0
  5  3  1  0  0  0  0
  7  4  1  0  0  0  0
 15  4  1  0  0  0  0
  7  5  1  0  0  0  0
 16  5  1  0  0  0  0
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 17  6  2  0  0  0  0
 18  7  1  0  0  0  0
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 19  8  1  0  0  0  0
 13  9  1  0  0  0  0
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 21 12  1  0  0  0  0
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 19 16  1  0  0  0  0
 18 17  1  0  0  0  0
 25 20  1  0  0  0  0
 22 21  1  0  0  0  0
 21 26  1  1  0  0  0
 28 25  1  0  0  0  0
 29 25  1  0  0  0  0
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  4 31  1  6  0  0  0
  7  1  1  1  0  0  0
  5 32  1  6  0  0  0
M  END
> <DATABASE_ID>
BMDB0011643

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@]12CCC([C@H](C)CC[C@@H](O)C(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C27H46O2/c1-17(2)25(29)11-6-18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-25,28-29H,6,8-16H2,1-5H3/t18-,20+,21+,22?,23+,24+,25-,26+,27-/m1/s1

> <INCHI_KEY>
IOWMKBFJCNLRTC-BPWUYGJYSA-N

> <FORMULA>
C27H46O2

> <MOLECULAR_WEIGHT>
402.6529

> <EXACT_MASS>
402.349780716

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
50.93759352313896

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,10S,11S,15R)-14-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-ol

> <ALOGPS_LOGP>
5.70

> <JCHEM_LOGP>
5.804124233666668

> <ALOGPS_LOGS>
-6.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.7789746459014

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.20428950550382

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9525922058984736

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
122.20899999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.03e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,10S,11S,15R)-14-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-ol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011643

> <GENERIC_NAME>
(24R)-Cholest-5-ene-3-beta,24-diol

$$$$