Mrv0541 05061312052D          

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   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM033889

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C(O)C(C=O)=C2C(=O)C3CC(CCC=C(C)C)=CCC3(C)C(=O)C2=C1C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C26H32O5/c1-14(2)8-7-9-16-10-11-26(5)18(12-16)23(29)20-17(13-27)22(28)24(31-6)19(15(3)4)21(20)25(26)30/h8,10,13,15,18,28H,7,9,11-12H2,1-6H3

> <INCHI_KEY>
FGQZFAWOAMMXKN-UHFFFAOYSA-N

> <FORMULA>
C26H32O5

> <MOLECULAR_WEIGHT>
424.5293

> <EXACT_MASS>
424.224974134

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
48.37805557390161

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-3-methoxy-10a-methyl-7-(4-methylpent-3-en-1-yl)-9,10-dioxo-4-(propan-2-yl)-5,8,8a,9,10,10a-hexahydroanthracene-1-carbaldehyde

> <ALOGPS_LOGP>
4.35

> <JCHEM_LOGP>
5.891576398666668

> <ALOGPS_LOGS>
-5.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.026192415749904

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.977401490202263

> <JCHEM_PKA_STRONGEST_BASIC>
-4.913911380989099

> <JCHEM_POLAR_SURFACE_AREA>
80.67

> <JCHEM_REFRACTIVITY>
124.58309999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.49e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-4-isopropyl-3-methoxy-10a-methyl-7-(4-methylpent-3-en-1-yl)-9,10-dioxo-8,8a-dihydro-5H-anthracene-1-carbaldehyde

> <JCHEM_VEBER_RULE>
0

> <NAME>
Heliocide B2

> <CAS>
69734-89-0

$$$$