Mrv0541 02241208192D          

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M  END
> <DATABASE_ID>
CHEM029799

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1COC2(CC1OC(=O)C1=CC=C(O)C=C1)OC1CC(CC(O)C1(O)C2O)C(=O)OC1CC(O)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1NC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H49NO19/c1-13-12-50-34(10-20(13)52-30(46)15-3-5-17(39)6-4-15)33(48)35(49)22(41)7-16(8-23(35)55-34)31(47)51-19-9-18(40)25(42)28(45)29(19)54-32-24(36-14(2)38)27(44)26(43)21(11-37)53-32/h3-6,13,16,18-29,32-33,37,39-45,48-49H,7-12H2,1-2H3,(H,36,38)

> <INCHI_KEY>
SOPCBMVDCMSEPI-UHFFFAOYSA-N

> <FORMULA>
C35H49NO19

> <MOLECULAR_WEIGHT>
787.7589

> <EXACT_MASS>
787.289878391

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
77.08867427311044

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4,5-trihydroxycyclohexyl 3,3a,4-trihydroxy-4'-(4-hydroxybenzoyloxy)-5'-methyl-hexahydro-3H-spiro[1-benzofuran-2,2'-oxane]-6-carboxylate

> <ALOGPS_LOGP>
-1.44

> <JCHEM_LOGP>
-3.6547779983333366

> <ALOGPS_LOGS>
-1.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.506746600935282

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.49604838815464

> <JCHEM_PKA_STRONGEST_BASIC>
-3.517894919931331

> <JCHEM_POLAR_SURFACE_AREA>
320.92

> <JCHEM_REFRACTIVITY>
176.99169999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.11e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4,5-trihydroxycyclohexyl 3,3a,4-trihydroxy-4'-(4-hydroxybenzoyloxy)-5'-methyl-hexahydrospiro[1-benzofuran-2,2'-oxane]-6-carboxylate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Phyllanthusol A

> <CAS>
294864-88-3

$$$$