Mrv1652306222023582D          

 35 38  0  0  1  0            999 V2000
    8.1843   -1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4698   -3.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7553   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6119   -3.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1882   -1.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7569   -2.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2749   -3.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0409   -2.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3264   -1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2327   -1.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4258   -1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8112   -1.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0042   -0.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0819   -3.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3391   -3.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8888   -2.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4679   -3.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4698   -2.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7553   -1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6119   -2.2771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6362   -2.2731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7848   -1.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974   -1.8646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1708   -2.1016    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5917   -1.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5298   -2.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8911   -3.0578    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1438   -2.2001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7229   -2.7147    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6981   -3.2293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3264   -2.6896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3812   -1.4885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5893   -1.4152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0841   -2.8862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4431   -2.4447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 13 12  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18  1  1  0  0  0  0
 18  2  1  0  0  0  0
 19  3  2  0  0  0  0
 19  8  1  0  0  0  0
 19 18  1  0  0  0  0
 20  4  1  1  0  0  0
 20  9  1  0  0  0  0
 21  5  1  1  0  0  0
 22 10  1  0  0  0  0
 23 12  1  0  0  0  0
 23 20  1  6  0  0  0
 24 11  1  0  0  0  0
 24 21  1  0  0  0  0
 25 13  2  0  0  0  0
 25 22  1  0  0  0  0
 26 14  1  0  0  0  0
 26 22  2  0  0  0  0
 27 15  1  0  0  0  0
 27 21  1  0  0  0  0
 28  6  1  6  0  0  0
 28 16  1  0  0  0  0
 28 23  1  0  0  0  0
 28 25  1  0  0  0  0
 29  7  1  6  0  0  0
 29 17  1  0  0  0  0
 29 24  1  0  0  0  0
 29 26  1  0  0  0  0
 27 30  1  6  0  0  0
 20 31  1  6  0  0  0
 21 32  1  6  0  0  0
 23 33  1  1  0  0  0
 24 34  1  1  0  0  0
 27 35  1  1  0  0  0
M  END
> <DATABASE_ID>
YMDB00015

> <DATABASE_NAME>
YMDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C29H46O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h13,18,20-21,23-24,27,30H,3,8-12,14-17H2,1-2,4-7H3/t20-,21+,23-,24+,27+,28-,29+/m1/s1

> <INCHI_KEY>
HLAWVOWADPNAGN-BAHZUFOISA-N

> <FORMULA>
C29H46O

> <MOLECULAR_WEIGHT>
410.6749

> <EXACT_MASS>
410.354866094

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
53.05747553131935

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
7.00

> <JCHEM_LOGP>
6.967997836333335

> <ALOGPS_LOGS>
-5.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.957245922127218

> <JCHEM_PKA_STRONGEST_BASIC>
-1.067900633661555

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
129.99759999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.56e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5S,6S,7S,14R,15R)-2,6,15-trimethyl-14-[(2R)-6-methyl-5-methylideneheptan-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>
YMDB00015

> <GENERIC_NAME>
Delta 8,14 -Sterol

> <SYNONYMS>
4-alpha-methyl-5-alpha-ergosta-8,14,24(28)-trien-3-beta-ol; 4a-Methyl-5a-ergosta-8,14,24(28)-trien-3b-ol; 4a-Methylergosta-8,14,24(241)-trien-3b-ol; 4alpha-Methyl-5alpha-ergosta-8,14,24(28)-trien-3beta-ol; delta 8,14 -Sterol; delta8,14 -Sterol; delta8,14-Sterol; δ 8,14 -sterol; δ8,14 -sterol; δ8,14-sterol

$$$$