Mrv0541 02241212192D          

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M  END
> <DATABASE_ID>
CHEM024038

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC(C[C@@H]2[C@@H](CC3=CC(OC)=C(OC)C=C3)COC2=O)=CC(=C1O)C1=C(O)C(OC)=CC(C[C@@H]2[C@@H](CC3=CC(OC)=C(OC)C=C3)COC2=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C42H46O12/c1-47-33-9-7-23(17-35(33)49-3)11-27-21-53-41(45)29(27)13-25-15-31(39(43)37(19-25)51-5)32-16-26(20-38(52-6)40(32)44)14-30-28(22-54-42(30)46)12-24-8-10-34(48-2)36(18-24)50-4/h7-10,15-20,27-30,43-44H,11-14,21-22H2,1-6H3/t27-,28-,29+,30+/m0/s1

> <INCHI_KEY>
XYMRYKOVQDOJFH-VZNYXHRGSA-N

> <FORMULA>
C42H46O12

> <MOLECULAR_WEIGHT>
742.8074

> <EXACT_MASS>
742.298926936

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
77.7675134720516

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-{[3-(5-{[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl}-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxyphenyl]methyl}oxolan-2-one

> <ALOGPS_LOGP>
5.75

> <JCHEM_LOGP>
6.549332679999999

> <ALOGPS_LOGS>
-5.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.02489647348956

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.167082302810684

> <JCHEM_PKA_STRONGEST_BASIC>
-4.116093803662364

> <JCHEM_POLAR_SURFACE_AREA>
148.44

> <JCHEM_REFRACTIVITY>
199.31159999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.42e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-{[3-(5-{[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl}-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxyphenyl]methyl}oxolan-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Diarctigenin

> <CAS>
160433-41-0

$$$$