Mrv0541 02241214412D          

 35 40  0  0  0  0            999 V2000
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   -2.3073   -0.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8551    0.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3073    1.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1211    1.3307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1367    1.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8910    0.2817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4703   -1.3128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
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  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
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  9 10  2  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM027627

> <DATABASE_NAME>
chemdb

> <SMILES>
CC12CCCC3(OC1=O)C1CCC4(CC1(CC4=C)C(C23)C(O)=O)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C25H34O10/c1-11-8-23-10-24(11,34-20-17(29)16(28)15(27)12(9-26)33-20)7-4-13(23)25-6-3-5-22(2,21(32)35-25)18(25)14(23)19(30)31/h12-18,20,26-29H,1,3-10H2,2H3,(H,30,31)

> <INCHI_KEY>
ZXTKKUHKNXKMEL-UHFFFAOYSA-N

> <FORMULA>
C25H34O10

> <MOLECULAR_WEIGHT>
494.5315

> <EXACT_MASS>
494.215197308

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
50.079435699248776

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.12

> <JCHEM_LOGP>
-0.13900455833333347

> <ALOGPS_LOGS>
-2.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.209618192563354

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.0247466421523725

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810838545952176

> <JCHEM_POLAR_SURFACE_AREA>
162.98

> <JCHEM_REFRACTIVITY>
116.50469999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.03e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
Gibberellin A20 13-glucoside

> <CAS>
73607-09-7

$$$$