Mrv0541 05061307442D          

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   -2.0946   -2.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1616   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3377   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8218   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6596   -0.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9  7  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM028382

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(CCC=C(C)C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)CC1C(O)C3

> <INCHI_IDENTIFIER>
InChI=1S/C28H46O2/c1-18(2)8-7-9-19(3)21-11-14-28(6)23-17-25(30)24-16-20(29)10-13-26(24,4)22(23)12-15-27(21,28)5/h8,19-21,24-25,29-30H,7,9-17H2,1-6H3

> <INCHI_KEY>
BHMYRYNHHQYGTN-UHFFFAOYSA-N

> <FORMULA>
C28H46O2

> <MOLECULAR_WEIGHT>
414.6636

> <EXACT_MASS>
414.349780716

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
51.803005058892275

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,11,15-trimethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-ene-5,8-diol

> <ALOGPS_LOGP>
5.66

> <JCHEM_LOGP>
5.654934047666668

> <ALOGPS_LOGS>
-5.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.398141445059007

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.702444174099114

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6914773061434696

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
127.26749999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.75e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,11,15-trimethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-ene-5,8-diol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Stenocereol

> <CAS>
84780-12-1

$$$$