Mrv0541 05061308032D          

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M  END
> <DATABASE_ID>
CHEM028767

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC(\C=C\C(=O)OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(OC3OC(CO)C(O)C3O)C2O)=CC(OC)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C29H42O19/c1-40-12-6-11(7-13(41-2)25(12)42-3)4-5-17(32)47-29-24(39)26(48-28-22(37)19(34)15(9-31)45-28)20(35)16(46-29)10-43-27-23(38)21(36)18(33)14(8-30)44-27/h4-7,14-16,18-24,26-31,33-39H,8-10H2,1-3H3/b5-4+

> <INCHI_KEY>
PQBHLKVDBLIZKB-SNAWJCMRSA-N

> <FORMULA>
C29H42O19

> <MOLECULAR_WEIGHT>
694.6324

> <EXACT_MASS>
694.232029162

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
69.09416325543083

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
-1.27

> <JCHEM_LOGP>
-3.2829986463333345

> <ALOGPS_LOGS>
-1.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.215062816485192

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.771325427513764

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981143480904513

> <JCHEM_POLAR_SURFACE_AREA>
282.21

> <JCHEM_REFRACTIVITY>
153.7448

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.50e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Methyl 3,4,5-trimethoxycinnamate [arabinosyl-(1->3)-[glucosyl-(1->6)]-glucosyl] ester

> <CAS>
234761-04-7

$$$$