Mrv2104 06072104222D          

 42 43  0  0  1  0            999 V2000
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    4.3962   -4.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6337   -4.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2212   -5.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9357   -5.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6337   -2.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1587   -4.1591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4588   -4.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8713   -3.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6963   -3.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1088   -4.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1088   -2.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9338   -4.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3463   -4.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1713   -4.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5838   -5.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5838   -4.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4088   -5.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8213   -6.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4088   -7.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8213   -7.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6463   -7.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4088   -8.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0588   -8.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8838   -8.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2963   -9.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1213   -9.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5338   -9.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3588   -9.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8838   -9.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7713   -9.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7713  -10.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5963  -10.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0569   -8.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0088   -9.8749    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.5963   -9.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7713   -8.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8339   -9.8749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3588  -11.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  6  1  1  0  0  0  0
  7  1  1  0  0  0  0
  8  1  1  0  0  0  0
  9  5  1  0  0  0  0
  3 10  1  6  0  0  0
  6 11  1  0  0  0  0
 12 11  2  0  0  0  0
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 31 30  2  0  0  0  0
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 36 35  1  0  0  0  0
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 40 34  1  0  0  0  0
 38 41  1  6  0  0  0
 42 35  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000370

> <DATABASE_NAME>
phytohub

> <SMILES>
C\C(\C=C\C=C(/C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C)=C\C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-24,35-36,41-42H,25-28H2,1-10H3/b12-11-,17-13+,18-14+,23-21+,24-22+,29-15-,30-16+,31-19+,32-20+/t35-,36-/m1/s1

> <INCHI_KEY>
JKQXZKUSFCKOGQ-PWPFSTEPSA-N

> <FORMULA>
C40H56O2

> <MOLECULAR_WEIGHT>
568.886

> <EXACT_MASS>
568.428031043

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.0327736255795543e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
72.69150012253526

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R)-4-[(1E,3E,5E,7E,9Z,11Z,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-ol

> <ALOGPS_LOGP>
8.30

> <JCHEM_LOGP>
8.350644046

> <ALOGPS_LOGS>
-5.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.907213404525137

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.907213404525137

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7887548611967237

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
194.95080000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.49e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R)-4-[(1E,3E,5E,7E,9Z,11Z,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$