Mrv0541 05061305422D          

 24 29  0  0  0  0            999 V2000
   -2.0726    0.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0726   -0.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3576   -0.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6441   -0.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6441    0.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3576    0.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1412   -0.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6247    0.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1412    0.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4417    0.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7751    1.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2916    1.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4747    1.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9678    0.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3971   -1.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2045   -1.4555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1546   -1.8986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9288    1.3040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3576   -1.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4977    0.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4826    0.1480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7878    0.9947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7529    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0232    2.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
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 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  2  0  0  0  0
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 20 21  2  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM025076

> <DATABASE_NAME>
chemdb

> <SMILES>
CC12CC(O)CC3(OC1=O)C2C(C(O)=O)C12CC4CCC31C2C4=C

> <INCHI_IDENTIFIER>
InChI=1S/C19H22O5/c1-8-9-3-4-18-12(8)17(18,5-9)11(14(21)22)13-16(2)6-10(20)7-19(13,18)24-15(16)23/h9-13,20H,1,3-7H2,2H3,(H,21,22)

> <INCHI_KEY>
LFUHRHARIGPIGN-UHFFFAOYSA-N

> <FORMULA>
C19H22O5

> <MOLECULAR_WEIGHT>
330.375

> <EXACT_MASS>
330.146723814

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
34.07430578711681

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
13-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxahexacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁷.0²,⁸]heptadecane-9-carboxylic acid

> <ALOGPS_LOGP>
1.28

> <JCHEM_LOGP>
0.6437750330000003

> <ALOGPS_LOGS>
-2.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.125846008900716

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.192319157316052

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7437943944762297

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
82.1317

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.90e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
13-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxahexacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁷.0²,⁸]heptadecane-9-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Gibberellin A105

> <CAS>
114596-77-9

$$$$