Mrv0541 05061311462D          

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M  END
> <DATABASE_ID>
CHEM033557

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C(O)C=C(CCOC2OC(CO)C(OC(=O)\C=C/C3=CC(OC)=C(O)C=C3)C(OC3OC(C)C(O)C(O)C3OC3OCC(O)C(O)C3O)C2O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C36H48O19/c1-16-26(42)28(44)33(55-34-29(45)27(43)21(40)15-50-34)36(51-16)54-32-30(46)35(49-11-10-18-5-8-22(47-2)20(39)12-18)52-24(14-37)31(32)53-25(41)9-6-17-4-7-19(38)23(13-17)48-3/h4-9,12-13,16,21,24,26-40,42-46H,10-11,14-15H2,1-3H3/b9-6-

> <INCHI_KEY>
ZIPURHYPGUGDEP-TWGQIWQCSA-N

> <FORMULA>
C36H48O19

> <MOLECULAR_WEIGHT>
784.7549

> <EXACT_MASS>
784.278979354

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
76.27812088581359

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl (2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
0.33

> <JCHEM_LOGP>
-0.029287231333332397

> <ALOGPS_LOGS>
-2.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.233897188096943

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.626141002192764

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5265806826167294

> <JCHEM_POLAR_SURFACE_AREA>
282.21

> <JCHEM_REFRACTIVITY>
183.81850000000009

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl (2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Leonoside B

> <CAS>
140147-67-7

$$$$