Mrv0541 02241214462D          

 24 28  0  0  0  0            999 V2000
   -0.9009    0.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2341   -0.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4327    0.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1757    0.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6534    0.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2089    1.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0104    1.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2607    0.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7038   -0.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2399   -0.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7885    0.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5300    1.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7201    1.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8452   -0.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0017   -0.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7249   -0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2341   -1.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9491   -1.6734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4808   -1.6734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6534    1.6567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7038    0.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5013    0.9047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1163   -0.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7249    1.6734    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
  7 24  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
 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>
CHEM028983

> <DATABASE_NAME>
chemdb

> <SMILES>
CC12CC(O)CC3(OC1=O)C1CCC4CC1(CC4=C)C(C23)C(O)=O

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

> <INCHI_KEY>
HHDWSDSMWJQURA-UHFFFAOYSA-N

> <FORMULA>
C19H24O5

> <MOLECULAR_WEIGHT>
332.3909

> <EXACT_MASS>
332.162373878

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
34.716434722059425

> <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-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylic acid

> <ALOGPS_LOGP>
1.31

> <JCHEM_LOGP>
1.3316183193333333

> <ALOGPS_LOGS>
-2.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.126405452565091

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.288356161801572

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7435496645610336

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
84.18919999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.43e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
13-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 A40

> <CAS>
51787-36-1

> <SYNONYMS>
Gibberellin A51

$$$$