Mrv0541 05061311092D          

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M  END
> <DATABASE_ID>
CHEM032783

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC(CC(C)C(C)CC2=CC3=C(OCO3)C=C2)=CC(=C1O)C1=C(O)C(OC)=CC(CC(C)C(C)CC2=CC3=C(OCO3)C=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C40H46O8/c1-23(11-27-7-9-33-35(17-27)47-21-45-33)25(3)13-29-15-31(39(41)37(19-29)43-5)32-16-30(20-38(44-6)40(32)42)14-26(4)24(2)12-28-8-10-34-36(18-28)48-22-46-34/h7-10,15-20,23-26,41-42H,11-14,21-22H2,1-6H3

> <INCHI_KEY>
CZIXJKXAQLINMJ-UHFFFAOYSA-N

> <FORMULA>
C40H46O8

> <MOLECULAR_WEIGHT>
654.7884

> <EXACT_MASS>
654.319268448

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
72.90184201466275

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[3-(2H-1,3-benzodioxol-5-ylmethyl)-2-methylbutyl]-2-{5-[3-(2H-1,3-benzodioxol-5-ylmethyl)-2-methylbutyl]-2-hydroxy-3-methoxyphenyl}-6-methoxyphenol

> <ALOGPS_LOGP>
7.42

> <JCHEM_LOGP>
9.943541368

> <ALOGPS_LOGS>
-6.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.360872684033074

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.504276494369595

> <JCHEM_PKA_STRONGEST_BASIC>
-4.206743506689234

> <JCHEM_POLAR_SURFACE_AREA>
95.84000000000002

> <JCHEM_REFRACTIVITY>
184.89100000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.96e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[3-(2H-1,3-benzodioxol-5-ylmethyl)-2-methylbutyl]-2-{5-[3-(2H-1,3-benzodioxol-5-ylmethyl)-2-methylbutyl]-2-hydroxy-3-methoxyphenyl}-6-methoxyphenol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Argenteane

$$$$