Mrv0541 02241209062D          

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M  END
> <DATABASE_ID>
CHEM029335

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1OC(OC2CCC3(C)C4CCC5(C)C(CCC5(O)C4CCC3=C2)C2=CC(=O)OC2)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C35H52O13/c1-16-30(48-32-28(41)26(39)25(38)23(14-36)47-32)27(40)29(42)31(45-16)46-19-6-9-33(2)18(13-19)4-5-22-21(33)7-10-34(3)20(8-11-35(22,34)43)17-12-24(37)44-15-17/h12-13,16,19-23,25-32,36,38-43H,4-11,14-15H2,1-3H3

> <INCHI_KEY>
DVTQQKKQADHWDM-UHFFFAOYSA-N

> <FORMULA>
C35H52O13

> <MOLECULAR_WEIGHT>
680.7796

> <EXACT_MASS>
680.34079175

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
73.59374858736093

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.23

> <JCHEM_LOGP>
0.32292124099999886

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.941070652873245

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.182628598692432

> <JCHEM_PKA_STRONGEST_BASIC>
0.26887302167296556

> <JCHEM_POLAR_SURFACE_AREA>
204.82999999999998

> <JCHEM_REFRACTIVITY>
167.6195

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.17e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
Canarigenin 3-[glucosyl-(1->4)-6-deoxy-alloside]

> <CAS>
229319-08-8

$$$$