Mrv0541 02241210482D          

 31 34  0  0  0  0            999 V2000
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    3.0798   -1.5187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2581   -1.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7659   -1.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9443   -1.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6157   -1.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1904   -0.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6975    0.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1235    0.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8618    0.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8618    1.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6016    1.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2052    0.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  6  7  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM028888

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(CCC=C(C)C)C1CCC2(C)C3=CCC4C(C)(C)C(O)CCC4(C)C3CCC12C

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

> <INCHI_KEY>
DICCPNLDOZNSML-UHFFFAOYSA-N

> <FORMULA>
C30H50O

> <MOLECULAR_WEIGHT>
426.7174

> <EXACT_MASS>
426.386166222

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
54.06877193558148

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6,6,11,15-pentamethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-ol

> <ALOGPS_LOGP>
7.98

> <JCHEM_LOGP>
7.750330345666665

> <ALOGPS_LOGS>
-6.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.554178983383924

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8068021126678707

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
134.8113

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.13e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6,6,11,15-pentamethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-ol

> <JCHEM_VEBER_RULE>
1

> <NAME>
3beta-Tirucalla-7,24-dien-3-ol

> <CAS>
472-28-6

> <SYNONYMS>
Eupha-7,24-dien-3-ol; Tirucalla-7,24-dien-3-ol

$$$$