Mrv0541 02241217062D          

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M  END
> <DATABASE_ID>
CHEM029772

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1COC2(CC1OC(=O)C1=CC=CC=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/C35H49NO18/c1-14-13-49-34(11-20(14)51-30(45)16-6-4-3-5-7-16)33(47)35(48)22(40)8-17(9-23(35)54-34)31(46)50-19-10-18(39)25(41)28(44)29(19)53-32-24(36-15(2)38)27(43)26(42)21(12-37)52-32/h3-7,14,17-29,32-33,37,39-44,47-48H,8-13H2,1-2H3,(H,36,38)

> <INCHI_KEY>
OFMUQXHBRUAVAD-UHFFFAOYSA-N

> <FORMULA>
C35H49NO18

> <MOLECULAR_WEIGHT>
771.7595

> <EXACT_MASS>
771.294963769

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
76.1851505631598

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <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 4'-(benzoyloxy)-3,3a,4-trihydroxy-5'-methyl-hexahydro-3H-spiro[1-benzofuran-2,2'-oxane]-6-carboxylate

> <ALOGPS_LOGP>
-1.24

> <JCHEM_LOGP>
-3.3512126766666683

> <ALOGPS_LOGS>
-1.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.114989629583505

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.504233777700202

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3227175415045442

> <JCHEM_POLAR_SURFACE_AREA>
300.69

> <JCHEM_REFRACTIVITY>
175.01079999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.46e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
Phyllanthusol B

> <CAS>
294864-89-4

$$$$