Mrv0541 02241219582D          

 25 29  0  0  0  0            999 V2000
    2.4827    0.8051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7222    0.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1407    0.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4248    0.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4248    1.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2301    1.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4988    2.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7672   -0.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1407   -0.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3354   -0.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4695   -0.9391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4695   -1.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3644   -2.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7669   -1.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4827   -1.9235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9459   -1.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9170   -1.4313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7222    1.1185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9170    1.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5142    1.9237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4695    0.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9170   -0.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7669   -0.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4381   -0.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0223    1.8341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 23  1  0  0  0  0
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 16 17  1  0  0  0  0
 16 23  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM028997

> <DATABASE_NAME>
chemdb

> <SMILES>
CC12CCCC3(OC1=O)C1CCC4(O)CC1(C(O)C4=C)C(C23)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H24O6/c1-9-13(20)18-8-17(9,24)7-4-10(18)19-6-3-5-16(2,15(23)25-19)12(19)11(18)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)

> <INCHI_KEY>
VSDJZJDZDIIVFU-UHFFFAOYSA-N

> <FORMULA>
C19H24O6

> <MOLECULAR_WEIGHT>
348.3903

> <EXACT_MASS>
348.1572885

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
35.23327483548192

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylic acid

> <ALOGPS_LOGP>
0.43

> <JCHEM_LOGP>
0.5569274803333335

> <ALOGPS_LOGS>
-1.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.792929306076108

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.193823020664765

> <JCHEM_PKA_STRONGEST_BASIC>
-3.180063640759415

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
85.4529

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.84e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Gibberellin A67

> <CAS>
105593-16-6

$$$$