Mrv0541 05061312282D          

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M  END
> <DATABASE_ID>
CHEM034345

> <DATABASE_NAME>
chemdb

> <SMILES>
OCC1OC(OC2C(O)C(O)C(CO)OC2OC2=CC3=C(OCO3)C=C2C2OCC3C2COC3C2=CC3=C(OCO3)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C32H38O17/c33-6-21-23(35)25(37)27(39)31(47-21)49-30-26(38)24(36)22(7-34)48-32(30)46-17-5-20-19(44-11-45-20)4-13(17)29-15-9-40-28(14(15)8-41-29)12-1-2-16-18(3-12)43-10-42-16/h1-5,14-15,21-39H,6-11H2

> <INCHI_KEY>
TUTPGZDOPYRLSX-UHFFFAOYSA-N

> <FORMULA>
C32H38O17

> <MOLECULAR_WEIGHT>
694.6339

> <EXACT_MASS>
694.21089979

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
68.33178095957996

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[2-({6-[4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxol-5-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.36

> <JCHEM_LOGP>
-1.8957694033333334

> <ALOGPS_LOGS>
-2.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.70039015213592

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.089748531597767

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083576692617

> <JCHEM_POLAR_SURFACE_AREA>
233.9099999999999

> <JCHEM_REFRACTIVITY>
156.28439999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[2-({6-[4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxol-5-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Sesaminol glucosyl-(1->2)-glucoside

> <CAS>
157469-82-4

$$$$