Mrv0541 02241215062D          

 27 31  0  0  0  0            999 V2000
   -0.6469    0.6201    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6469   -0.2049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0666   -0.6187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7830   -0.2049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7830    0.6201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4967   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2090   -0.2049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2090    0.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4967    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3619    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0770    0.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0770   -0.2049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3619   -0.6187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2204    0.4660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3759   -0.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7254    0.1797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7920   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4878   -1.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7830   -1.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2090   -1.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7920   -1.6128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0666   -1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6469   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7830   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7830    1.4451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6469   -1.0299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0340   -0.2049    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 10  1  0  0  0  0
  1 14  1  6  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3 22  1  1  0  0  0
  4  5  1  0  0  0  0
  4  6  1  6  0  0  0
  4 19  1  1  0  0  0
  5  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  1  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  1  0  0  0
 13 15  1  6  0  0  0
 13 18  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
  7  6  1  6  0  0  0
  5 25  1  1  0  0  0
  2 26  1  1  0  0  0
  7 27  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM030542

> <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)CC[C@@]21OC3=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H24O6/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/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1

> <INCHI_KEY>
JLJLRLWOEMWYQK-OBDJNFEBSA-N

> <FORMULA>
C19H24O6

> <MOLECULAR_WEIGHT>
348.3903

> <EXACT_MASS>
348.1572885

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
46.90013529711109

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

> <ALOGPS_LOGP>
0.24

> <JCHEM_LOGP>
0.4010200203333335

> <ALOGPS_LOGS>
-1.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.44558757604102

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.195125021667938

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9049278919443288

> <JCHEM_POLAR_SURFACE_AREA>
104.06000000000002

> <JCHEM_REFRACTIVITY>
85.6069

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.93e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gibberellin A1

> <JCHEM_VEBER_RULE>
0

> <NAME>
Gibberellin A1

> <CAS>
545-97-1

$$$$