Mrv1652304202021192D          

 32 35  0  0  1  0            999 V2000
   10.3639   -5.0143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5040   -3.7730    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0744   -4.6034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5040   -4.6034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3639   -5.8361    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7849   -5.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2146   -3.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9251   -2.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6357   -2.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7849   -3.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6533   -6.2471    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2146   -2.5403    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6533   -4.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0744   -3.7730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9251   -4.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0744   -6.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7849   -5.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9251   -3.7730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3461   -2.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9343   -5.8361    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9343   -5.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3639   -4.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5040   -2.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1096   -2.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2152   -6.2556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5040   -2.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8647   -2.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1181   -3.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1093   -5.3765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5252   -5.4655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3766   -6.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6554   -7.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  1  1  0  0  0  0
 13  1  1  0  0  0  0
  1 22  1  1  0  0  0
 10  2  1  0  0  0  0
  7  2  1  0  0  0  0
  2 23  1  1  0  0  0
  4  2  1  0  0  0  0
  6  3  1  0  0  0  0
 14  3  1  0  0  0  0
  6  4  1  0  0  0  0
 15  4  1  0  0  0  0
 11  5  1  0  0  0  0
 16  5  1  0  0  0  0
 17  6  2  0  0  0  0
 12  7  1  0  0  0  0
 18  7  1  0  0  0  0
 12  8  1  0  0  0  0
  9  8  1  0  0  0  0
 19  9  1  0  0  0  0
 14 10  1  0  0  0  0
 20 11  1  0  0  0  0
 12 26  1  6  0  0  0
 21 13  1  0  0  0  0
 18 15  1  0  0  0  0
 17 16  1  0  0  0  0
 24 19  1  0  0  0  0
 21 20  1  0  0  0  0
 20 25  1  1  0  0  0
 27 24  1  0  0  0  0
 24 28  1  0  0  0  0
  3 29  1  6  0  0  0
  4 30  1  6  0  0  0
  5 31  1  6  0  0  0
 11 32  1  6  0  0  0
M  END
> <DATABASE_ID>
BMDB0011605

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@]12CCC([C@H](C)CCCC(C)C)[C@@]1(C)CC[C@@]1([H])C2=CC[C@@]2([H])[C@H](C)[C@@H](O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C28H48O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h10,18-20,22-26,29H,7-9,11-17H2,1-6H3/t19-,20+,22?,23+,24+,25+,26+,27-,28+/m1/s1

> <INCHI_KEY>
LMYZQUNLYGJIHI-DOQVYVCQSA-N

> <FORMULA>
C28H48O

> <MOLECULAR_WEIGHT>
400.6801

> <EXACT_MASS>
400.370516158

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
51.94485402734399

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,5S,6S,7S,11R,15R)-2,6,15-trimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-ol

> <ALOGPS_LOGP>
7.34

> <JCHEM_LOGP>
7.477861857000003

> <ALOGPS_LOGS>
-7.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.957638198850066

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0677290518229814

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
125.08809999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.98e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,5S,6S,7S,11R,15R)-2,6,15-trimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-ol

> <JCHEM_VEBER_RULE>
1

> <BMDB_ID>
BMDB0011605

> <GENERIC_NAME>
4-alpha-Methyl-5-alpha-cholest-7-en-3-beta-ol

$$$$