Mrv0541 02241211392D          

 34 37  0  0  0  0            999 V2000
    2.5550   -0.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5550   -0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2693    0.4115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9823   -0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9823   -0.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2693   -1.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6952    0.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4094   -0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4094   -0.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1224    0.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8367   -0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8367   -0.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1224   -1.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9823    0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8380    0.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1223    0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4053    1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3116    1.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0287    2.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5668    1.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5578    1.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0623    0.7776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2707    2.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9850    1.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6979    2.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4122    1.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1252    2.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8380    1.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5523    2.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1224   -2.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6952   -1.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8367    0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5523    1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8367    1.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
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  5  6  1  0  0  0  0
  5 31  1  0  0  0  0
  7  8  1  0  0  0  0
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  9 13  1  0  0  0  0
  9 31  1  0  0  0  0
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 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM029424

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCC1OC1CC#CC#CC1=CCC2CC\C(C)=C/C3C(CCC2(C)O1)C3(C)C

> <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)23-28-27(31(28,3)4)21-22-32(25,5)34-26/h20,23,25,27-30H,6-9,12,15-19,21-22H2,1-5H3/b24-23-

> <INCHI_KEY>
VJQQQMJLGGRJCG-VHXPQNKSSA-N

> <FORMULA>
C32H46O2

> <MOLECULAR_WEIGHT>
462.7064

> <EXACT_MASS>
462.349780716

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
59.82802832509842

> <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[9.4.0.0⁴,⁶]pentadeca-7,13-diene

> <ALOGPS_LOGP>
8.08

> <JCHEM_LOGP>
8.419996384000001

> <ALOGPS_LOGS>
-5.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.631011415437516

> <JCHEM_PKA_STRONGEST_BASIC>
-4.133338360985294

> <JCHEM_POLAR_SURFACE_AREA>
21.759999999999998

> <JCHEM_REFRACTIVITY>
145.26409999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.33e-04 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[9.4.0.0⁴,⁶]pentadeca-7,13-diene

> <JCHEM_VEBER_RULE>
1

> <NAME>
Ginsenoyne N

$$$$