Mrv0541 05061304432D          

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M  END
> <DATABASE_ID>
CHEM023043

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1OC(OC2CCC3(C=O)C4C(O)CC5(C)C(CCC5(O)C4CCC3(O)C2)C2=CC(=O)OC2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C29H42O11/c1-14-22(33)23(34)24(35)25(39-14)40-16-3-6-27(13-30)21-18(4-7-28(27,36)10-16)29(37)8-5-17(15-9-20(32)38-12-15)26(29,2)11-19(21)31/h9,13-14,16-19,21-25,31,33-37H,3-8,10-12H2,1-2H3

> <INCHI_KEY>
AZOXLPPOBHVORY-UHFFFAOYSA-N

> <FORMULA>
C29H42O11

> <MOLECULAR_WEIGHT>
566.6372

> <EXACT_MASS>
566.272712186

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
59.60791369005592

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7,11,17-trihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-2-carbaldehyde

> <ALOGPS_LOGP>
-0.71

> <JCHEM_LOGP>
-1.1643533133333341

> <ALOGPS_LOGS>
-2.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.212662989550353

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.18144687919522

> <JCHEM_PKA_STRONGEST_BASIC>
-2.853557163907902

> <JCHEM_POLAR_SURFACE_AREA>
183.20999999999995

> <JCHEM_REFRACTIVITY>
138.37900000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.55e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7,11,17-trihydroxy-15-methyl-14-(5-oxo-2H-furan-3-yl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-2-carbaldehyde

> <JCHEM_VEBER_RULE>
0

> <NAME>
Canescein

> <CAS>
22333-73-9

$$$$