Mrv1652309042000212D          

 32 35  0  0  1  0            999 V2000
   10.1555   -5.8786    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3039   -4.6325    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8688   -5.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3039   -5.4661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1555   -6.7036    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5820   -5.8786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0172   -4.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7305   -2.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4438   -3.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5820   -4.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4422   -7.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0172   -3.3950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4422   -5.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8688   -4.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7305   -5.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8688   -7.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5820   -6.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7305   -4.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1570   -2.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7204   -6.7036    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7204   -5.8786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1555   -5.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3039   -3.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8193   -3.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9985   -7.1246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3039   -2.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3251   -6.3315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4168   -7.4647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9214   -7.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1021   -7.9311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7840   -4.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5506   -3.0134    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  2  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  1  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  2  0  0  0  0
 21 20  1  0  0  0  0
 20 25  1  1  0  0  0
  4 27  1  6  0  0  0
  5 28  1  6  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 31 24  1  0  0  0  0
 32 24  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00290

> <DATABASE_NAME>
YMDB

> <SMILES>
[H][C@@]12CCC([C@H](C)CCC=C(C)C)[C@@]1(C)CCC1=C2CC[C@@]2([H])C(C)(C)[C@@H](O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C29H48O/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h9,20,22-23,25-26,30H,8,10-18H2,1-7H3/t20-,22?,23+,25+,26+,28-,29-/m1/s1

> <INCHI_KEY>
CHGIKSSZNBCNDW-GKBRUXRCSA-N

> <FORMULA>
C29H48O

> <MOLECULAR_WEIGHT>
412.6908

> <EXACT_MASS>
412.370516158

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
53.05100510318681

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5S,7R,11R,15R)-2,6,6,15-tetramethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-ol

> <ALOGPS_LOGP>
7.14

> <JCHEM_LOGP>
7.406625401

> <ALOGPS_LOGS>
-5.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.55378682644714

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8069736421120196

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
130.06959999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.44e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5S,7R,11R,15R)-2,6,6,15-tetramethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-ol

> <JCHEM_VEBER_RULE>
1

> <YMDB_ID>
YMDB00290

> <GENERIC_NAME>
4,4-Dimethyl-5a-cholesta-8,24-dien-3-b-ol

> <SYNONYMS>
(3beta,5alpha)-4,4-dimethylcholesta-8,24-dien-3-ol; 14-demethyllanosterol; 4,4-dimethyl-5 alpha -cholesta-8,24-dien-3 beta -ol; 4,4-dimethyl-5-alpha-cholesta-(8,24)-dien-3-beta-ol; 4,4-dimethyl-5-alpha-cholesta-8,24-dien-3-beta-ol; 4,4-dimethyl-5a-cholesta-8,24-dien-3b-ol; 4,4-dimethyl-5alpha -cholesta-8,24-dien-3-beta -ol; 4,4-Dimethyl-5alpha-cholest-7-en-3beta-ol; 4,4-dimethyl-5alpha-cholesta-8,24-dien-3beta-ol; 4,4-dimethyl-8,24-cholestadienol; 4,4-dimethylzymosterol

$$$$