Mrv0541 01101309432D          

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   -8.1002   -5.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1002   -6.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3857   -7.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6712   -6.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6712   -5.9125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9568   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9568   -7.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2423   -6.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2423   -5.9125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2423   -4.2625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9568   -4.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5279   -4.6750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8134   -4.2625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8134   -5.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8134   -3.4374    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -5.2423   -5.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2423   -3.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5279   -3.8500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  7  6  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM030336

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]12[C@@H](C)C(C)=CC[C@]1(C)CC[C@]1(C)[C@]2([H])[C@H](O)CC2[C@@]3(C)CCCC(C)(C)C3CC[C@@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O/c1-19-10-14-27(5)16-17-30(8)25(24(27)20(19)2)21(31)18-23-28(6)13-9-12-26(3,4)22(28)11-15-29(23,30)7/h10,20-25,31H,9,11-18H2,1-8H3/t20-,21+,22?,23?,24-,25+,27+,28-,29+,30+/m0/s1

> <INCHI_KEY>
VBUWOXTVZDSTHP-HHCMUIRZSA-N

> <FORMULA>
C30H50O

> <MOLECULAR_WEIGHT>
426.7174

> <EXACT_MASS>
426.386166222

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
53.77542547083051

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6aR,6bR,8aS,12R,12aS,12bR,13R,14bS)-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,12,12a,12b,13,14,14a,14b-icosahydropicen-13-ol

> <ALOGPS_LOGP>
6.18

> <JCHEM_LOGP>
7.312159080666666

> <ALOGPS_LOGS>
-6.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3378344862318735

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
132.0578

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.50e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6aR,6bR,8aS,12R,12aS,12bR,13R,14bS)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,12,12a,12b,13,14,14a-tetradecahydro-1H-picen-13-ol

> <JCHEM_VEBER_RULE>
1

> <NAME>
12beta-20-Ursen-12-ol

> <CAS>
20545-50-0

$$$$