Mrv0541 02241209142D          

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M  END
> <DATABASE_ID>
CHEM030031

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(CCC43O)C3=CC(=O)OC3)C2)C(OC2OCC(O)C(O)C2O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C34H52O12/c1-16-25(37)27(39)29(46-30-28(40)26(38)23(35)15-43-30)31(44-16)45-19-6-9-32(2)18(13-19)4-5-22-21(32)7-10-33(3)20(8-11-34(22,33)41)17-12-24(36)42-14-17/h12,16,18-23,25-31,35,37-41H,4-11,13-15H2,1-3H3

> <INCHI_KEY>
MNZAIHQSWNCDQA-UHFFFAOYSA-N

> <FORMULA>
C34H52O12

> <MOLECULAR_WEIGHT>
652.7695

> <EXACT_MASS>
652.345877128

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
70.23399282594673

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[5-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-11-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
0.26

> <JCHEM_LOGP>
1.2029282043333351

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.127565759512233

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.18263129294785

> <JCHEM_PKA_STRONGEST_BASIC>
0.24220689832867448

> <JCHEM_POLAR_SURFACE_AREA>
184.6

> <JCHEM_REFRACTIVITY>
160.961

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[5-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-11-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Uzarigenin 3-[xylosyl-(1->2)-rhamnoside]

> <CAS>
255861-29-1

$$$$