Mrv0541 02231220512D          

 34 37  0  0  1  0            999 V2000
   15.3001   -5.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3001   -6.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0146   -7.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7291   -6.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7291   -5.9074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0146   -5.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4436   -7.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1580   -6.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1580   -5.9074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.4436   -5.4949    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.8725   -5.4949    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.8725   -4.6699    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1580   -4.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4436   -4.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6571   -5.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1421   -5.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6571   -4.4150    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.9112   -3.6330    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3611   -3.0221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7154   -3.4621    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.2655   -4.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0697   -3.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9694   -2.6802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1652   -2.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6198   -4.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4239   -4.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3657   -5.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7291   -5.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9584   -3.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5881   -7.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4465   -6.2010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9584   -6.3125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1580   -5.0853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4692   -4.2863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  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
  6  1  1  0  0  0  0
  4  7  2  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
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  6  0  0  0
 18 24  1  6  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
  5 28  1  1  0  0  0
 12 29  1  1  0  0  0
  2 30  1  0  0  0  0
 10 31  1  6  0  0  0
 11 32  1  6  0  0  0
  9 33  1  1  0  0  0
 17 34  1  6  0  0  0
M  END
> <DATABASE_ID>
BMDB0006763

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@]12CC[C@]([H])([C@@](C)(O)[C@H](O)CCC(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2CC(O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C27H46O3/c1-17(2)6-11-24(29)27(5,30)23-10-9-21-20-8-7-18-16-19(28)12-14-25(18,3)22(20)13-15-26(21,23)4/h7,17,19-24,28-30H,6,8-16H2,1-5H3/t19?,20-,21-,22-,23-,24+,25-,26-,27+/m0/s1

> <INCHI_KEY>
ISBSSBGEYIBVTO-IVMOZYHGSA-N

> <FORMULA>
C27H46O3

> <MOLECULAR_WEIGHT>
418.6523

> <EXACT_MASS>
418.344695338

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
51.503074676857274

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R)-2-[(1S,2R,10S,11S,14S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl]-6-methylheptane-2,3-diol

> <ALOGPS_LOGP>
5.08

> <JCHEM_LOGP>
4.722778198666667

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.010299638705806

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.605227516123659

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3972437702926297

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
123.66009999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R)-2-[(1S,2R,10S,11S,14S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl]-6-methylheptane-2,3-diol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0006763

> <GENERIC_NAME>
20a,22b-Dihydroxycholesterol

> <SYNONYMS>
20alpha,22beta-Dihydroxycholesterol; Not Available

$$$$