Mrv0541 02241211152D          

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M  END
> <DATABASE_ID>
CHEM033186

> <DATABASE_NAME>
chemdb

> <SMILES>
COC(=O)CC(OC(C)=O)C1(C)C(CC(=O)C2(C)C1CCC(C)(C(OC1OC(CO)C(O)C(O)C1O)C1=COC=C1)C21OC1C(O)=O)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C35H50O16/c1-16(37)48-22(13-23(39)46-7)33(5)19-8-10-32(4,35(28(51-35)29(43)44)34(19,6)21(38)12-20(33)31(2,3)45)27(17-9-11-47-15-17)50-30-26(42)25(41)24(40)18(14-36)49-30/h9,11,15,18-20,22,24-28,30,36,40-42,45H,8,10,12-14H2,1-7H3,(H,43,44)

> <INCHI_KEY>
UWQVYSUHQUNHFN-UHFFFAOYSA-N

> <FORMULA>
C35H50O16

> <MOLECULAR_WEIGHT>
726.7619

> <EXACT_MASS>
726.309885552

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
72.24662618781933

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[1-(acetyloxy)-3-methoxy-3-oxopropyl]-2-[furan-3-yl({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})methyl]-6-(2-hydroxypropan-2-yl)-2,5,8a-trimethyl-8-oxo-octahydro-2H-spiro[naphthalene-1,2'-oxirane]-3'-carboxylic acid

> <ALOGPS_LOGP>
1.42

> <JCHEM_LOGP>
0.06350029666666435

> <ALOGPS_LOGS>
-3.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.209384642601744

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.930941830169885

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7854874613492964

> <JCHEM_POLAR_SURFACE_AREA>
252.24999999999994

> <JCHEM_REFRACTIVITY>
169.7729

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[1-(acetyloxy)-3-methoxy-3-oxopropyl]-2-[furan-3-yl({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})methyl]-6-(2-hydroxypropan-2-yl)-2,5,8a-trimethyl-8-oxo-tetrahydro-3H-spiro[naphthalene-1,2'-oxirane]-3'-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Methyl nomilinate 17-glucoside

$$$$