Mrv0541 05061307482D          

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    1.4571    5.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2196    6.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9321    6.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9349    5.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4977    6.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0446    7.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6946    6.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2821    6.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5966    4.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2097    4.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5042    4.9805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1503    5.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7196    5.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3657    6.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0626    3.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4571    6.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2780    3.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6757    4.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9321    5.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9241    4.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7526    5.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM028471

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC(CCC(C)C1CCC2C3C(CCC12C)C1(C)CCC(O)CC1=CC3=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h17-20,22-25,27,30H,7-16H2,1-6H3

> <INCHI_KEY>
ICFXJOAKQGDRCT-UHFFFAOYSA-N

> <FORMULA>
C29H48O2

> <MOLECULAR_WEIGHT>
428.6902

> <EXACT_MASS>
428.36543078

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
54.08169347259617

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-(5-ethyl-6-methylheptan-2-yl)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-9-one

> <ALOGPS_LOGP>
6.25

> <JCHEM_LOGP>
7.280971395000001

> <ALOGPS_LOGS>
-6.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.270745923091404

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.38833010663574

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3680983533849056

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
130.41009999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.90e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-(5-ethyl-6-methylheptan-2-yl)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-9-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
3-Hydroxystigmast-5-en-7-one

> <CAS>
2034-74-4

$$$$