Mrv0541 02241212022D          

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M  END
> <DATABASE_ID>
CHEM029347

> <DATABASE_NAME>
chemdb

> <SMILES>
COC(COC(=O)CC1\C(=C/C)C(OC2OC(CO)C(O)C(O)C2O)OC=C1C(=O)OC)C1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H34O14/c1-4-13-14(8-20(30)37-11-19(35-2)12-5-6-16(28)17(29)7-12)15(24(34)36-3)10-38-25(13)40-26-23(33)22(32)21(31)18(9-27)39-26/h4-7,10,14,18-19,21-23,25-29,31-33H,8-9,11H2,1-3H3/b13-4+

> <INCHI_KEY>
YZPLQRBBARLPFK-YIXHJXPBSA-N

> <FORMULA>
C26H34O14

> <MOLECULAR_WEIGHT>
570.5398

> <EXACT_MASS>
570.194855796

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
55.981441545701195

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (3E)-4-{2-[2-(3,4-dihydroxyphenyl)-2-methoxyethoxy]-2-oxoethyl}-3-ethylidene-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate

> <ALOGPS_LOGP>
0.45

> <JCHEM_LOGP>
-0.1645938876666661

> <ALOGPS_LOGS>
-2.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.208945063569079

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.94023460677648

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810849052288235

> <JCHEM_POLAR_SURFACE_AREA>
210.89999999999998

> <JCHEM_REFRACTIVITY>
134.1769

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (5E)-4-{2-[2-(3,4-dihydroxyphenyl)-2-methoxyethoxy]-2-oxoethyl}-5-ethylidene-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6-dihydropyran-3-carboxylate

> <JCHEM_VEBER_RULE>
0

> <NAME>
2''-Methoxy-(R)-oleuropein

> <CAS>
256498-10-9

$$$$