Mrv0541 05061308132D          

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M  END
> <DATABASE_ID>
CHEM029017

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)C(OC3OC(C)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C39H50O24/c1-11-21(44)26(49)29(52)36(56-11)55-10-19-24(47)28(51)35(63-38-31(54)33(22(45)12(2)57-38)61-37-30(53)27(50)23(46)18(9-40)59-37)39(60-19)62-34-25(48)20-16(43)7-15(42)8-17(20)58-32(34)13-3-5-14(41)6-4-13/h3-8,11-12,18-19,21-24,26-31,33,35-47,49-54H,9-10H2,1-2H3

> <INCHI_KEY>
WGIYIIVVCUJTAO-UHFFFAOYSA-N

> <FORMULA>
C39H50O24

> <MOLECULAR_WEIGHT>
902.7999

> <EXACT_MASS>
902.269202528

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
86.88557225183632

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-({3-[(3,5-dihydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4,5-dihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl}oxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
-0.39

> <JCHEM_LOGP>
-3.059956977999998

> <ALOGPS_LOGS>
-1.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.440101428967344

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.433888036715198

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678621634502953

> <JCHEM_POLAR_SURFACE_AREA>
383.3600000000002

> <JCHEM_REFRACTIVITY>
201.44710000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.96e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-({3-[(3,5-dihydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4,5-dihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl}oxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Kaempferol 3-[glucosyl-(1->3)-rhamnosyl-(1->2)-[rhamnosyl-(1->6)-galactoside]]

> <CAS>
214407-43-9

$$$$