Mrv0541 02241208342D          

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M  END
> <DATABASE_ID>
CHEM031313

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(=O)OC(CC(O)=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/C34H48O16/c1-15(36)47-21(12-22(38)39)32(5)18-7-9-31(4,34(27(50-34)28(43)44)33(18,6)20(37)11-19(32)30(2,3)45)26(16-8-10-46-14-16)49-29-25(42)24(41)23(40)17(13-35)48-29/h8,10,14,17-19,21,23-27,29,35,40-42,45H,7,9,11-13H2,1-6H3,(H,38,39)(H,43,44)

> <INCHI_KEY>
MUZNNCNJBAPYJF-UHFFFAOYSA-N

> <FORMULA>
C34H48O16

> <MOLECULAR_WEIGHT>
712.7353

> <EXACT_MASS>
712.294235488

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
70.21064200012246

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[1-(acetyloxy)-2-carboxyethyl]-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>
1.12

> <JCHEM_LOGP>
-0.08239375933333537

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.370431295570508

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.68247978259204

> <JCHEM_PKA_STRONGEST_BASIC>
-2.785487460925764

> <JCHEM_POLAR_SURFACE_AREA>
263.24999999999994

> <JCHEM_REFRACTIVITY>
165.0038

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.51e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[1-(acetyloxy)-2-carboxyethyl]-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>
Nomilinic acid 17-glucoside

> <CAS>
113301-65-8

$$$$