Mrv0541 02241209122D          

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M  END
> <DATABASE_ID>
CHEM024505

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC(CCC2CC(CC(O2)C2=CC(OC)=C(O)C(O)=C2)OC(C)=O)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C23H28O8/c1-13(24)30-17-11-16(6-4-14-5-7-18(25)21(8-14)28-2)31-20(12-17)15-9-19(26)23(27)22(10-15)29-3/h5,7-10,16-17,20,25-27H,4,6,11-12H2,1-3H3

> <INCHI_KEY>
PCHXAHPLKORHMW-UHFFFAOYSA-N

> <FORMULA>
C23H28O8

> <MOLECULAR_WEIGHT>
432.4636

> <EXACT_MASS>
432.178417872

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
46.191824663244326

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,4-dihydroxy-5-methoxyphenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-yl acetate

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
2.959406186333333

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.331079943360324

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.351141495555733

> <JCHEM_PKA_STRONGEST_BASIC>
-4.052698169094332

> <JCHEM_POLAR_SURFACE_AREA>
114.68

> <JCHEM_REFRACTIVITY>
112.67899999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dihydroxy-5-methoxyphenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-yl acetate

> <JCHEM_VEBER_RULE>
0

> <NAME>
(2S,4R,6S)-2-[2-(4-Hydroxy-3-methoxyphenyl)ethyl]tetrahydro-6-(4,5-dihydroxy-3-methoxyphenyl)-2H-pyran-4-yl 4-acetate

> <CAS>
182227-92-5

> <SYNONYMS>
(2S,4S,6S)-2-[2-(4-Hydroxy-3-meyhoxyphenyl)ethyl]tetrahydro-6-(4,5-dihydroxy-3-methoxyphenyl)-2H-pyran-4-yl 4-acetate; 3-Epiacetoxy-1,5-epoxy-1-(3,4-dihydroxy-5-methoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-heptane

$$$$