Mrv0541 02271200292D          

 33 36  0  0  1  0            999 V2000
    9.0246   -6.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0246   -7.1238    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7390   -7.5363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4535   -7.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4535   -6.2988    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7390   -5.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1679   -7.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8824   -7.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8824   -6.2988    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1679   -5.8863    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5969   -5.8863    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5969   -5.0613    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8824   -4.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1679   -5.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3815   -6.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8665   -5.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3815   -4.8063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3101   -7.5363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6832   -4.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6365   -4.0217    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1679   -6.7113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4535   -5.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8824   -5.4738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6832   -6.7068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4434   -3.8502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6983   -3.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5053   -2.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1442   -4.6269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0844   -3.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0573   -3.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8024   -4.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8643   -3.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7390   -8.3613    0.0000 O   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
  2 18  1  1  0  0  0
 12 19  1  1  0  0  0
 17 20  1  0  0  0  0
 10 21  1  6  0  0  0
  5 22  1  1  0  0  0
  9 23  1  1  0  0  0
 11 24  1  6  0  0  0
 25 20  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 17 28  1  6  0  0  0
 20 29  1  6  0  0  0
 30 27  1  0  0  0  0
 31 30  1  0  0  0  0
 32 30  1  0  0  0  0
  3 33  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM041401

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(29)24(28)14-16-27(23,5)22(19)13-15-26(20,21)4/h10,17-22,24-25,28-29H,6-9,11-16H2,1-5H3/t18-,19+,20-,21+,22+,24+,25-,26-,27-/m1/s1

> <INCHI_KEY>
CZDKQKOAHAICSF-JSAMMMMSSA-N

> <FORMULA>
C27H46O2

> <MOLECULAR_WEIGHT>
402.6529

> <EXACT_MASS>
402.349780716

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
51.39428933671995

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,6R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene-5,6-diol

> <ALOGPS_LOGP>
6.16

> <JCHEM_LOGP>
6.193892883666665

> <ALOGPS_LOGS>
-6.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.09152849411048

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.500174362553981

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1747438366026017

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
121.82399999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.74e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4β-hydroxy-cholesterol

> <JCHEM_VEBER_RULE>
0

> <NAME>
4b-Hydroxycholesterol

$$$$