Mrv0541 02241209082D          

 24 28  0  0  0  0            999 V2000
   -1.0128    0.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3459   -0.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3209    0.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0640    0.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7652    0.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3208    1.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1222    1.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3725    0.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8156   -0.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1281   -0.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6768    0.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4183    1.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6083    1.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7334   -0.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8899   -0.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6132   -0.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3459   -1.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0609   -1.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3691   -1.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7652    1.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8156    0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6132    0.9130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2281   -0.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9470   -1.4555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 21  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM028984

> <DATABASE_NAME>
chemdb

> <SMILES>
CC12CCCC3(OC1=O)C1CCC4CC1(C(O)C4=C)C(C23)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H24O5/c1-9-10-4-5-11-18(8-10,14(9)20)12(15(21)22)13-17(2)6-3-7-19(11,13)24-16(17)23/h10-14,20H,1,3-8H2,2H3,(H,21,22)

> <INCHI_KEY>
MBNDVMTZEKAWKP-UHFFFAOYSA-N

> <FORMULA>
C19H24O5

> <MOLECULAR_WEIGHT>
332.3909

> <EXACT_MASS>
332.162373878

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
34.53113035672647

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.53

> <JCHEM_LOGP>
1.7162272453333332

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.137005574339302

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.287036046146076

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1882429151269944

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
83.92479999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-hydroxy-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 A45

> <CAS>
55812-47-0

$$$$