Mrv0541 02241211132D          

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    3.9822   -1.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2693   -1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6951   -0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4093   -0.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4093   -1.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1223   -0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8366   -0.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4265    1.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM029425

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCC1OC1CC#CC#CC1=CCC2CCC(=C)C3CC(C)(C)C3CCC2(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C32H46O2/c1-6-7-8-9-12-15-29-30(33-29)16-13-10-11-14-26-20-19-25-18-17-24(2)27-23-31(3,4)28(27)21-22-32(25,5)34-26/h20,25,27-30H,2,6-9,12,15-19,21-23H2,1,3-5H3

> <INCHI_KEY>
YYGGQNGAVIATMP-UHFFFAOYSA-N

> <FORMULA>
C32H46O2

> <MOLECULAR_WEIGHT>
462.7064

> <EXACT_MASS>
462.349780716

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
59.660989075490136

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-[5-(3-heptyloxiran-2-yl)penta-1,3-diyn-1-yl]-1,5,5-trimethyl-8-methylidene-15-oxatricyclo[9.4.0.0⁴,⁷]pentadec-13-ene

> <ALOGPS_LOGP>
8.32

> <JCHEM_LOGP>
8.477930054333335

> <ALOGPS_LOGS>
-6.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.63101141543752

> <JCHEM_PKA_STRONGEST_BASIC>
-4.133338360978209

> <JCHEM_POLAR_SURFACE_AREA>
21.759999999999998

> <JCHEM_REFRACTIVITY>
144.1916

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.28e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-[5-(3-heptyloxiran-2-yl)penta-1,3-diyn-1-yl]-1,5,5-trimethyl-8-methylidene-15-oxatricyclo[9.4.0.0⁴,⁷]pentadec-13-ene

> <JCHEM_VEBER_RULE>
1

> <NAME>
Ginsenoyne L

$$$$