Mrv1652309042000332D          

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 9996.4101 9997.7403    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 9997.8363 9998.5671    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.8363 9997.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5508 9997.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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10000.7626 9998.7339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.2475 9999.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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10000.762610000.8938    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.478310001.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.049010001.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CDB004988

> <DATABASE_NAME>
CDB

> <SMILES>
[H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC\C(=C\C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,10-11,19-20,23,25-27,30H,8-9,12-18H2,1-6H3/b21-7-/t20-,23+,25-,26+,27+,28+,29-/m1/s1

> <INCHI_KEY>
XPRWWANUPMYKMF-HVEGQNEHSA-N

> <FORMULA>
C29H46O

> <MOLECULAR_WEIGHT>
410.686

> <EXACT_MASS>
410.354866101

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
52.88289112269109

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,11R,14R,15R)-2,15-dimethyl-14-[(2R,5Z)-5-(propan-2-yl)hept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-7,9-dien-5-ol

> <ALOGPS_LOGP>
8.24

> <JCHEM_LOGP>
7.033317829333334

> <ALOGPS_LOGS>
-6.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.270805421445605

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3681497086596925

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
131.46609999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.62e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,11R,14R,15R)-14-[(2R,5Z)-5-isopropylhept-5-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-7,9-dien-5-ol

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB004988

> <GENERIC_NAME>
5-Dehydroavenasterol

$$$$