Mrv0541 02241221562D          

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M  END
> <DATABASE_ID>
CHEM034685

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(CO)CC(=O)OC1=CC(OC2OC(CO)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)=CC(OC(=O)CC2=CC=C(O)C=C2)=C1C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C33H42O17/c1-14(12-34)8-23(38)47-20-10-19(11-21(25(20)15(2)36)48-24(39)9-17-4-6-18(37)7-5-17)46-33-31(29(43)27(41)22(13-35)49-33)50-32-30(44)28(42)26(40)16(3)45-32/h4-7,10-11,14,16,22,26-35,37,40-44H,8-9,12-13H2,1-3H3

> <INCHI_KEY>
RODXFUFBAAPLPY-UHFFFAOYSA-N

> <FORMULA>
C33H42O17

> <MOLECULAR_WEIGHT>
710.6764

> <EXACT_MASS>
710.242199918

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
71.1024292113691

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-acetyl-5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3-{[2-(4-hydroxyphenyl)acetyl]oxy}phenyl 4-hydroxy-3-methylbutanoate

> <ALOGPS_LOGP>
0.41

> <JCHEM_LOGP>
-0.9459705909999998

> <ALOGPS_LOGS>
-2.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.100399297220594

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.495332139326385

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810925693394648

> <JCHEM_POLAR_SURFACE_AREA>
268.42999999999995

> <JCHEM_REFRACTIVITY>
166.0515

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-acetyl-5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3-{[2-(4-hydroxyphenyl)acetyl]oxy}phenyl 4-hydroxy-3-methylbutanoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
2'-(4-Hydroxyphenylacetyl)-6'-(4-hydroxy-3-methylbutanoyl)-phloroacetophenone 4'-[rhamnosyl-(1->2)-glucoside]

> <CAS>
119558-02-0

$$$$