Mrv0541 05061309112D          

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    7.6391   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0668   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6378   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0668    0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  7  5  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM030224

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C(C\C=C(\C)CC(=O)C=C(C)C)C(O)=C2C(=O)N(CCC3=CC=CC=C3)CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H31NO4/c1-18(2)14-22(29)15-19(3)10-11-23-24(32-4)16-21-17-28(27(31)25(21)26(23)30)13-12-20-8-6-5-7-9-20/h5-10,14,16,30H,11-13,15,17H2,1-4H3/b19-10-

> <INCHI_KEY>
ZJTHOPGQZOXEJX-GRSHGNNSSA-N

> <FORMULA>
C27H31NO4

> <MOLECULAR_WEIGHT>
433.5393

> <EXACT_MASS>
433.225308485

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
49.796387498627226

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(2Z)-3,7-dimethyl-5-oxoocta-2,6-dien-1-yl]-7-hydroxy-5-methoxy-2-(2-phenylethyl)-2,3-dihydro-1H-isoindol-1-one

> <ALOGPS_LOGP>
4.29

> <JCHEM_LOGP>
5.793171973333335

> <ALOGPS_LOGS>
-5.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.546907554910351

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.804895072560482

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1143132723677254

> <JCHEM_POLAR_SURFACE_AREA>
66.84

> <JCHEM_REFRACTIVITY>
129.95959999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.69e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(2Z)-3,7-dimethyl-5-oxoocta-2,6-dien-1-yl]-7-hydroxy-5-methoxy-2-(2-phenylethyl)-3H-isoindol-1-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Hericenone B

> <CAS>
126654-53-3

$$$$