Mrv1652307212018322D          

 27 31  0  0  1  0            999 V2000
    0.1402   -0.5591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0861    0.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3767    1.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1400    1.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1453    0.7794    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8608    1.4823    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4440    0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9958    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6203    0.1046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7879    0.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1144   -0.0036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3958   -1.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2032   -1.5143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5356    1.9571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1553   -1.9571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6433    0.5212    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6433   -0.3038    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6433    1.3426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3619    0.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3619   -0.7261    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8031   -0.0720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0732    0.5212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0732   -0.3038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3660   -1.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1985    0.0230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7879   -0.7146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6433   -1.1253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9  2  1  6  0  0  0
  6  2  1  6  0  0  0
  8 10  2  0  0  0  0
  1  9  1  0  0  0  0
  5 11  1  1  0  0  0
  6 14  1  0  0  0  0
  1 12  1  1  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  6  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  2  0  0  0  0
 23 26  1  1  0  0  0
 20 21  1  6  0  0  0
 22 23  1  0  0  0  0
 17 27  1  1  0  0  0
 16  5  1  0  0  0  0
 17  1  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM028973

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)[C@@H](O)C=C[C@@]21OC3=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1

> <INCHI_KEY>
IXORZMNAPKEEDV-OBDJNFEBSA-N

> <FORMULA>
C19H22O6

> <MOLECULAR_WEIGHT>
346.3744

> <EXACT_MASS>
346.141638436

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
36.346316164986575

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R,5S,8S,9S,10R,11R,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1^{5,8}.0^{1,10}.0^{2,8}]heptadec-13-ene-9-carboxylic acid

> <ALOGPS_LOGP>
0.66

> <JCHEM_LOGP>
0.3509132836666674

> <ALOGPS_LOGS>
-2.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.06512209173422

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.163467082979854

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9049344149234976

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
86.4155

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.95e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5S,8S,9S,10R,11R,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1^{5,8}.0^{1,10}.0^{2,8}]heptadec-13-ene-9-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Gibberellin A3

> <CAS>
77-06-5

> <SYNONYMS>
Gibberellinsäure

$$$$