Mrv0541 05161318212D          

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   10.4151    6.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9862    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9710   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5572    8.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9744   -3.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4441   -2.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5131    9.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9828    8.6017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3987    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9862    5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6855   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9862   10.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1131   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9862    6.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3987    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2717    5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6855   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2717   10.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8276   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7006    7.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5421   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9862    8.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9710   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7006   10.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6842    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5572    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1131   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7006    6.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6842    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2717    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9710   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2717    9.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2565   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9862    8.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5572    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2565   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7006    9.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM042462

> <DATABASE_NAME>
chemdb

> <SMILES>
C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C/C1OC1\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H56O/c1-29(21-23-35-33(5)19-13-25-39(35,7)8)15-11-17-31(3)27-37-38(41-37)28-32(4)18-12-16-30(2)22-24-36-34(6)20-14-26-40(36,9)10/h11-12,15-18,21-24,27-28,37-38H,13-14,19-20,25-26H2,1-10H3/b17-11+,18-12+,23-21+,24-22+,29-15+,30-16+,31-27+,32-28+

> <INCHI_KEY>
AULCUSCIZQQSMU-WDJSDFAOSA-N

> <FORMULA>
C40H56O

> <MOLECULAR_WEIGHT>
552.872

> <EXACT_MASS>
552.433116414

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
72.78145977318309

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-bis[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohex-1-en-1-yl)octa-1,3,5,7-tetraen-1-yl]oxirane

> <ALOGPS_LOGP>
9.11

> <JCHEM_LOGP>
10.497899115000001

> <ALOGPS_LOGS>
-6.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.262660506248616

> <JCHEM_POLAR_SURFACE_AREA>
12.53

> <JCHEM_REFRACTIVITY>
189.70809999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.54e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-bis[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohex-1-en-1-yl)octa-1,3,5,7-tetraen-1-yl]oxirane

> <JCHEM_VEBER_RULE>
1

> <NAME>
β-carotene 15,15' epoxide

$$$$