Mrv0541 02241221552D          

 31 31  0  0  0  0            999 V2000
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   -2.8869    0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0620    1.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8869    1.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5469    2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2892    1.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2892    0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0317    0.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6293    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6293   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2892   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2892   -1.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0317   -2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5469   -2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8869   -1.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7421   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1444    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8869    0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5469    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5469   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2892    0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  4  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM034722

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C30H42O/c1-24(13-8-9-14-25(2)16-11-18-27(4)23-31)15-10-17-26(3)20-21-29-28(5)19-12-22-30(29,6)7/h8-11,13-18,20-21,31H,12,19,22-23H2,1-7H3/b9-8+,15-10+,16-11+,21-20+,24-13+,25-14+,26-17-,27-18+

> <INCHI_KEY>
YKSARTKNUYWHKA-IPIGPKAOSA-N

> <FORMULA>
C30H42O

> <MOLECULAR_WEIGHT>
418.6539

> <EXACT_MASS>
418.323565966

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
54.049393250475674

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4E,6E,8E,10E,12E,14Z,16E)-2,6,11,15-tetramethyl-17-(2,6,6-trimethylcyclohex-1-en-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaen-1-ol

> <ALOGPS_LOGP>
7.79

> <JCHEM_LOGP>
7.289678409666668

> <ALOGPS_LOGS>
-5.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.75904463664036

> <JCHEM_PKA_STRONGEST_BASIC>
-2.029393875933504

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
147.76180000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.58e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,6E,8E,10E,12E,14Z,16E)-2,6,11,15-tetramethyl-17-(2,6,6-trimethylcyclohex-1-en-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaen-1-ol

> <JCHEM_VEBER_RULE>
1

> <NAME>
8'-Apo-b-caroten-8'-ol

> <CAS>
6541-41-9

$$$$