Mrv0541 05061308092D          

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M  END
> <DATABASE_ID>
CHEM028911

> <DATABASE_NAME>
chemdb

> <SMILES>
OCC1OC(OC2C(O)C(CO)OC(OCC3=CC=CC=C3)C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C25H38O16/c26-6-11-14(29)17(32)19(34)23(37-11)40-21-16(31)13(8-28)39-25(36-9-10-4-2-1-3-5-10)22(21)41-24-20(35)18(33)15(30)12(7-27)38-24/h1-5,11-35H,6-9H2

> <INCHI_KEY>
BEDWWZCYHCGAKV-UHFFFAOYSA-N

> <FORMULA>
C25H38O16

> <MOLECULAR_WEIGHT>
594.5596

> <EXACT_MASS>
594.215985168

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
58.11351357639356

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[2-(benzyloxy)-5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-1.83

> <JCHEM_LOGP>
-4.106610888333333

> <ALOGPS_LOGS>
-0.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.367885763809404

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.87916306496445

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810910032065756

> <JCHEM_POLAR_SURFACE_AREA>
257.67999999999995

> <JCHEM_REFRACTIVITY>
130.11379999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.79e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[2-(benzyloxy)-5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Zizybeoside II

> <CAS>
81417-79-0

$$$$