443212
  Mrv1652309042000172D          

 30 33  0  0  1  0            999 V2000
    2.0919   -2.6613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3617   -1.3862    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3550   -2.2456    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5833   -2.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5414   -0.1431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1124   -0.9681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5969   -0.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0992   -2.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8269   -1.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3220    0.1083    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5414   -0.9681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8081   -2.2515    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8269    0.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1124   -0.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8402   -2.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8149   -1.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3680   -0.5612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8035   -0.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1735   -3.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9985   -3.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5783    0.8925    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3220   -1.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5414    0.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3856    1.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0274    1.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6419    1.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4492    2.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7055    2.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5127    2.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1545    3.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 17  1  1  0  0  0
  3  4  1  0  0  0  0
  3  8  1  1  0  0  0
  4 12  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 23  1  1  0  0  0
  6  9  2  0  0  0  0
  6 14  1  0  0  0  0
  7 16  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 18  1  0  0  0  0
 10 21  1  1  0  0  0
 11 22  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 18 22  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00268

> <DATABASE_NAME>
YMDB

> <SMILES>
C[C@H](CCC=C(C)C)[C@H]1CC=C2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3

> <INCHI_IDENTIFIER>
InChI=1S/C29H46O/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/h9,13,20,22,25-26,30H,8,10-12,14-18H2,1-7H3/t20-,22-,25+,26+,28-,29-/m1/s1

> <INCHI_KEY>
LFQXEZVYNCBVDO-PBJLWWPKSA-N

> <FORMULA>
C29H46O

> <MOLECULAR_WEIGHT>
410.6749

> <EXACT_MASS>
410.354866094

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
52.85549562053099

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
7.40

> <JCHEM_LOGP>
7.001045919666668

> <ALOGPS_LOGS>
-5.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.55378667739605

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8069737073069677

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
130.9196

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.01e-03 g/l

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

> <JCHEM_VEBER_RULE>
1

> <YMDB_ID>
YMDB00268

> <GENERIC_NAME>
4,4-Dimethylcholesta-8,14,24-trienol

> <SYNONYMS>
(3beta,5alpha)-4,4-dimethyl-Cholesta-8,14,24-trien-3-ol; (3beta,5alpha)-4,4-Dimethylcholesta-8,14,24-trien-3-ol; 4,4-Dimechol-8,14,24-trienol; 4,4-dimethyl-5-alpha-cholesta-8,14,24-trien-3-beta-ol; 4,4-dimethyl-5alpha-cholesta-8,14,24-trien-3-ol; 4,4-Dimethyl-5alpha-cholesta-8,14,24-trien-3beta-ol; 4,4-dimethyl-cholesta-8,14,24-trienol; 4,4-Dimethylcholesta-8,14,24-trienol; 4,4'-dimethyl cholesta-8,14,24-triene-3-beta-ol; FF-MAS; follicular fluid meiosis activating sterol

$$$$