Mrv0541 05061304592D          

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    2.5341    0.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3746    1.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6423    1.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9748    2.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8887    1.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6812    0.7212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0401    0.7212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4400    1.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4024    0.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1000   -1.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM023652

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)CC1C2=C(OC34CCC1(C)C3C1C(CCC4C)C1(C)C)C(C=O)=C(O)C(C=O)=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C28H38O5/c1-14(2)11-19-20-23(32)16(12-29)22(31)17(13-30)24(20)33-28-10-9-27(19,6)25(28)21-18(26(21,4)5)8-7-15(28)3/h12-15,18-19,21,25,31-32H,7-11H2,1-6H3

> <INCHI_KEY>
BIAFCXUFUQOOMP-UHFFFAOYSA-N

> <FORMULA>
C28H38O5

> <MOLECULAR_WEIGHT>
454.5983

> <EXACT_MASS>
454.271924326

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
50.9706637062192

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7-dihydroxy-10,13,13,17-tetramethyl-9-(2-methylpropyl)-2-oxapentacyclo[8.7.2.0¹,¹¹.0³,⁸.0¹²,¹⁴]nonadeca-3(8),4,6-triene-4,6-dicarbaldehyde

> <ALOGPS_LOGP>
5.19

> <JCHEM_LOGP>
7.804785008333334

> <ALOGPS_LOGS>
-4.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.38010114448791

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.878704452011698

> <JCHEM_PKA_STRONGEST_BASIC>
-4.950062962125984

> <JCHEM_POLAR_SURFACE_AREA>
83.83000000000001

> <JCHEM_REFRACTIVITY>
129.248

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.34e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-10,13,13,17-tetramethyl-9-(2-methylpropyl)-2-oxapentacyclo[8.7.2.0¹,¹¹.0³,⁸.0¹²,¹⁴]nonadeca-3(8),4,6-triene-4,6-dicarbaldehyde

> <JCHEM_VEBER_RULE>
0

> <NAME>
Euglobal V

> <CAS>
77809-89-3

$$$$