Mrv0541 06151311192D          

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M  END
> <DATABASE_ID>
DBMET00853

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC(=CC(OC)=C1OC1OC(C(O)C(O)C1O)C(O)=O)C1C2C(COC2=O)C(OC2OC3COC(C)OC3C(O)C2O)C2=C1C=C1OCOC1=C2

> <INCHI_IDENTIFIER>
InChI=1S/C35H40O19/c1-11-46-9-20-30(50-11)25(38)27(40)34(51-20)52-28-14-7-17-16(48-10-49-17)6-13(14)21(22-15(28)8-47-33(22)43)12-4-18(44-2)29(19(5-12)45-3)53-35-26(39)23(36)24(37)31(54-35)32(41)42/h4-7,11,15,20-28,30-31,34-40H,8-10H2,1-3H3,(H,41,42)

> <INCHI_KEY>
URCVASXWNJQAEH-UHFFFAOYSA-N

> <FORMULA>
C35H40O19

> <MOLECULAR_WEIGHT>
764.6807

> <EXACT_MASS>
764.216379098

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999059406477244

> <JCHEM_AVERAGE_POLARIZABILITY>
74.72241712168048

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{4-[16-({7,8-dihydroxy-2-methyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-6-yl}oxy)-12-oxo-4,6,13-trioxatetracyclo[7.7.0.0^{3,7}.0^{11,15}]hexadeca-1(9),2,7-trien-10-yl]-2,6-dimethoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.80

> <JCHEM_LOGP>
-0.787363097666668

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.943832194094226

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0511950041354385

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6854092876640965

> <JCHEM_POLAR_SURFACE_AREA>
257.04999999999995

> <JCHEM_REFRACTIVITY>
171.033

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00853

> <NAME>
Etoposide glucuronide

> <UNII>
F65IJO84A1

$$$$