Mrv0541 02241217372D          

 34 37  0  0  0  0            999 V2000
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    2.5548   -0.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2691   -0.0014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9819   -0.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9819   -1.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2691   -1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6948   -0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4091   -0.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4091   -1.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1219   -0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8362   -0.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8362    0.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260    1.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2516    1.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1222    0.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 33 34  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM029423

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCC1OC1CC#CC#CC1=CCC2CC\C(C)=C3\CC(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/h20,25,28-30H,6-9,12,15-19,21-23H2,1-5H3/b27-24-

> <INCHI_KEY>
UZINSQVBXBQDEQ-PNHLSOANSA-N

> <FORMULA>
C32H46O2

> <MOLECULAR_WEIGHT>
462.7064

> <EXACT_MASS>
462.349780716

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
60.205106515558136

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7Z)-14-[5-(3-heptyloxiran-2-yl)penta-1,3-diyn-1-yl]-1,5,5,8-tetramethyl-15-oxatricyclo[9.4.0.0⁴,⁷]pentadeca-7,13-diene

> <ALOGPS_LOGP>
8.30

> <JCHEM_LOGP>
8.376338559333334

> <ALOGPS_LOGS>
-5.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.631011415406157

> <JCHEM_PKA_STRONGEST_BASIC>
-4.133338508050395

> <JCHEM_POLAR_SURFACE_AREA>
21.759999999999998

> <JCHEM_REFRACTIVITY>
144.99749999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.20e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7Z)-14-[5-(3-heptyloxiran-2-yl)penta-1,3-diyn-1-yl]-1,5,5,8-tetramethyl-15-oxatricyclo[9.4.0.0⁴,⁷]pentadeca-7,13-diene

> <JCHEM_VEBER_RULE>
1

> <NAME>
Ginsenoyne M

$$$$