Mrv0541 02241212592D          

 35 39  0  0  0  0            999 V2000
   -4.3607   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0752   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0752   -1.8563    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3607   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6462   -1.8563    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6462   -1.0312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9318   -0.6187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9318   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2173   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2173   -1.0312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2173    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9318    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5029   -0.6187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5029    0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7884    0.6188    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7884   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0739   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0739    0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0739    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7884    1.4438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6405    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6405    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7897   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9441   -2.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9482   -2.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6462   -2.6813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6462   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9318   -1.4437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2173   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5029   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5029    1.0313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7884   -0.2062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5029    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0739    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6406   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  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
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
  7 10  1  0  0  0  0
 12  7  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 15 14  1  0  0  0  0
 14 13  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  1  0  0  0  0
 15 18  1  0  0  0  0
 20 15  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 21 22  1  0  0  0  0
  3 23  1  6  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 26  1  6  0  0  0
  6 27  1  1  0  0  0
  7 28  1  6  0  0  0
 10 29  1  1  0  0  0
 13 30  1  6  0  0  0
 14 31  1  1  0  0  0
 15 32  1  6  0  0  0
 20 33  1  6  0  0  0
 19 34  2  0  0  0  0
 18 35  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM025871

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@]12CC[C@]3([H])[C@@]4(C)CC[C@@H](O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@@]1(C)CCC(=C)[C@@H](C)[C@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3/t20-,21-,22+,23-,24-,25-,27-,28+,29-,30-/m1/s1

> <INCHI_KEY>
XWMMEBCFHUKHEX-OBMZSLFJSA-N

> <FORMULA>
C30H50O

> <MOLECULAR_WEIGHT>
426.7174

> <EXACT_MASS>
426.386166222

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
54.01260341342428

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4aR,6aR,6bR,8aR,12S,12aR,12bR,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-docosahydropicen-3-ol

> <ALOGPS_LOGP>
5.95

> <JCHEM_LOGP>
7.448046480999999

> <ALOGPS_LOGS>
-6.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.48943339017772

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8351218351362649

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
130.9083

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.06e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4aR,6aR,6bR,8aR,12S,12aR,12bR,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-hexadecahydropicen-3-ol

> <JCHEM_VEBER_RULE>
1

> <NAME>
alpha-Taraxasterol

$$$$