Mrv0541 02241216162D          

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M  END
> <DATABASE_ID>
CHEM033802

> <DATABASE_NAME>
chemdb

> <SMILES>
CC12C3C(C(O)=O)C45CC(CCC4C3(OC1=O)C=CC2O)C(O)(COC1OC(CO)C(O)C(O)C1O)C5

> <INCHI_IDENTIFIER>
InChI=1S/C25H34O12/c1-22-13(27)4-5-25(37-21(22)33)12-3-2-10-6-23(12,14(18(22)25)19(31)32)8-24(10,34)9-35-20-17(30)16(29)15(28)11(7-26)36-20/h4-5,10-18,20,26-30,34H,2-3,6-9H2,1H3,(H,31,32)

> <INCHI_KEY>
MYDOPTAGDBJRRW-UHFFFAOYSA-N

> <FORMULA>
C25H34O12

> <MOLECULAR_WEIGHT>
526.5303

> <EXACT_MASS>
526.205026552

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
51.99541157351048

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6,12-dihydroxy-11-methyl-16-oxo-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadec-13-ene-9-carboxylic acid

> <ALOGPS_LOGP>
-0.95

> <JCHEM_LOGP>
-2.2750939776666668

> <ALOGPS_LOGS>
-1.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.193172619969927

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9072564044132583

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083423635071

> <JCHEM_POLAR_SURFACE_AREA>
203.44

> <JCHEM_REFRACTIVITY>
120.74899999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,12-dihydroxy-11-methyl-16-oxo-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadec-13-ene-9-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
16,17-Dihydro-16a,17-dihydroxygibberellin A7 17-glucoside

> <CAS>
159858-84-1

$$$$