Mrv1533007301516532D          

 41 42  0  0  0  0            999 V2000
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   19.2907   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1868   -8.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2474   -8.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8223   -7.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7617   -7.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7171   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  2  0  0  0  0
 16 11  1  4  0  0  0
 12 17  1  4  0  0  0
 18 13  2  0  0  0  0
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 21 14  1  4  0  0  0
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 26 24  2  0  0  0  0
 27 15  1  0  0  0  0
 30  1  1  0  0  0  0
 30 16  2  0  0  0  0
 18 30  1  4  0  0  0
 31  2  1  4  0  0  0
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 32  3  1  0  0  0  0
 32 20  2  0  0  0  0
 32 23  1  0  0  0  0
 33  4  1  0  0  0  0
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 41 36  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM025666

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CC(O)CC1(C)C

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

> <INCHI_KEY>
DMASLKHVQRHNES-UHFFFAOYSA-N

> <FORMULA>
C40H56O

> <MOLECULAR_WEIGHT>
552.887

> <EXACT_MASS>
552.433116423

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
73.05091370891473

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5,5-trimethyl-4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-3-en-1-ol

> <ALOGPS_LOGP>
9.08

> <JCHEM_LOGP>
9.737362572999999

> <ALOGPS_LOGS>
-6.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.907213404525137

> <JCHEM_PKA_STRONGEST_BASIC>
-1.089784856860705

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
193.2813

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.03e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5,5-trimethyl-4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-3-en-1-ol

> <JCHEM_VEBER_RULE>
1

> <NAME>
cis-Cryptoxanthin

$$$$