Mrv0541 02241221082D          

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M  END
> <DATABASE_ID>
CHEM024051

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C2O[C@@H]([C@@H](CO)C2=CC(C[C@H]2COC(=O)[C@@H]2CC2=CC(OC)=C3O[C@@H]([C@@H](CO)C3=C2)C2=CC=C(O)C(OC)=C2)=C1)C1=CC(OC)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C40H42O12/c1-46-32-15-22(5-7-30(32)43)36-28(17-41)26-11-20(13-34(48-3)38(26)51-36)9-24-19-50-40(45)25(24)10-21-12-27-29(18-42)37(52-39(27)35(14-21)49-4)23-6-8-31(44)33(16-23)47-2/h5-8,11-16,24-25,28-29,36-37,41-44H,9-10,17-19H2,1-4H3/t24-,25+,28-,29-,36+,37+/m0/s1

> <INCHI_KEY>
YXNKOCZXAVTXTG-NYGVLQSXSA-N

> <FORMULA>
C40H42O12

> <MOLECULAR_WEIGHT>
714.7543

> <EXACT_MASS>
714.267626808

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
75.47745572340288

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4R)-3,4-bis({[(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]methyl})oxolan-2-one

> <ALOGPS_LOGP>
4.30

> <JCHEM_LOGP>
4.249056709000001

> <ALOGPS_LOGS>
-5.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.210997758085332

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.608942276820684

> <JCHEM_PKA_STRONGEST_BASIC>
-2.713669217360991

> <JCHEM_POLAR_SURFACE_AREA>
162.6

> <JCHEM_REFRACTIVITY>
189.275

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.63e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4R)-3,4-bis({[(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]methyl})oxolan-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Lappaol F

> <CAS>
69394-17-8

$$$$