Mrv1572004261601352D          

 30 34  0  0  0  0            999 V2000
   -0.6129    1.8528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3004    3.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2731    1.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8075   -0.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6617   -0.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2889    1.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6787    0.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    1.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2818    1.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2043    1.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4127    0.7550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0778    0.7166    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3649    2.2781    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0384    1.6635    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9486    2.0512    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1938    3.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8919    2.5592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7168    2.5434    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8538    0.5678    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6592    1.4996    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7008    2.9289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3426    3.4671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1211    3.4466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2975    1.9871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3594    0.4644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2528    0.7200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5697    2.4978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7944    1.3332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1799    2.3507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  7  3  1  0  0  0  0
 10  1  2  0  0  0  0
 11  4  1  0  0  0  0
 11  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12  5  1  0  0  0  0
 14 13  1  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  6  0  0  0
 18  2  1  1  0  0  0
 18  6  1  0  0  0  0
 18 14  1  0  0  0  0
 18 17  1  0  0  0  0
 19  7  1  0  0  0  0
 19  9  1  1  0  0  0
 19 12  1  0  0  0  0
 19 14  1  0  0  0  0
 20  8  1  1  0  0  0
 20 12  1  0  0  0  0
 20 13  1  0  0  0  0
 20 15  1  0  0  0  0
 15 21  1  6  0  0  0
 22 16  2  0  0  0  0
 23 16  1  0  0  0  0
 24 17  2  0  0  0  0
 25  9  1  0  0  0  0
 25 17  1  0  0  0  0
 11 26  1  1  0  0  0
 12 27  1  6  0  0  0
 13 28  1  1  0  0  0
 14 29  1  6  0  0  0
 15 30  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM030548

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@]12C[C@]3([C@@]([H])(O)C1=C)[C@]([H])(CC2)[C@]12CCC[C@@](C)(C(=O)OC1)[C@]2([H])[C@@]3([H])C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O5/c1-10-11-4-5-12-19-7-3-6-18(2,17(24)25-9-19)14(19)13(16(22)23)20(12,8-11)15(10)21/h11-15,21H,1,3-9H2,2H3,(H,22,23)/t11-,12+,13-,14-,15-,18+,19-,20-/m0/s1

> <INCHI_KEY>
MJFVMFNFTCKAEV-JDHXKVMMSA-N

> <FORMULA>
C20H26O5

> <MOLECULAR_WEIGHT>
346.423

> <EXACT_MASS>
346.178023937

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
0.0

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,5S,7S,8S,9R,10R,11R)-7-hydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.1⁵,⁸.0¹,¹⁰.0²,⁸]octadecane-9-carboxylic acid

> <ALOGPS_LOGP>
2.14

> <JCHEM_LOGP>
1.8948029736666672

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.14106402682394

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.337267372520261

> <JCHEM_PKA_STRONGEST_BASIC>
-3.186464290693702

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
88.64649999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,7S,8S,9R,10R,11R)-7-hydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.1⁵,⁸.0¹,¹⁰.0²,⁸]octadecane-9-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Gibberellin A64

> <CAS>
73208-09-0

$$$$