Mrv0541 02011303402D          

 32 36  0  0  0  0            999 V2000
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   -6.5680   -7.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5680   -8.3482    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8536   -8.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1391   -8.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1391   -7.5232    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4246   -7.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4246   -8.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7102   -8.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7102   -7.5232    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7102   -5.8732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4246   -6.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9957   -7.1107    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9957   -6.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2812   -5.8732    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2812   -7.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2812   -5.0482    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -6.4369   -9.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9957   -7.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2812   -6.6982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  6  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM032298

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]12[C@H](C)[C@@H](C)CC[C@]1(C)CC[C@]1(C)C2=CCC2[C@@]3(C)CC[C@H](O)C(C)(C)C3CC[C@@]12C

> <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/h9,19-20,22-25,31H,10-18H2,1-8H3/t19-,20+,22?,23?,24-,25-,27+,28-,29+,30+/m0/s1

> <INCHI_KEY>
FSLPMRQHCOLESF-QJYIJPODSA-N

> <FORMULA>
C30H50O

> <MOLECULAR_WEIGHT>
426.7174

> <EXACT_MASS>
426.386166222

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
53.52579378548462

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6aR,6bS,8aR,11S,12R,12aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-ol

> <ALOGPS_LOGP>
6.90

> <JCHEM_LOGP>
7.3901128106666665

> <ALOGPS_LOGS>
-7.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.489433291560097

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8351218782716127

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
131.9808

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.25e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6aR,6bS,8aR,11S,12R,12aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol

> <JCHEM_VEBER_RULE>
1

> <NAME>
Carissol

> <CAS>
101915-51-9

$$$$