Mrv0541 02241211252D          

 26 30  0  0  0  0            999 V2000
    1.8754    1.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2305    0.6008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1683    0.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5531   -0.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7620    0.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2929    0.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7031    1.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4101    2.2709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6409    2.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3771    1.6850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5272    1.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5272    0.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4686   -0.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2891   -0.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9632    0.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6958   -0.1608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3479   -2.4174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1391   -1.6262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5824   -0.8935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7620   -0.9813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2345   -0.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4101   -1.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2598   -1.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8461   -0.8935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6958   -0.7765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5236    1.5091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  1 15  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 19  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 26  2  0  0  0  0
  9 10  2  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
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 23  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM029002

> <DATABASE_NAME>
chemdb

> <SMILES>
CC12C3C(C(O)=O)C45CC(C(O)CC4C3(CC(O)C1O)OC2=O)C(=C)C5

> <INCHI_IDENTIFIER>
InChI=1S/C19H24O7/c1-7-4-18-5-8(7)9(20)3-11(18)19-6-10(21)14(22)17(2,16(25)26-19)13(19)12(18)15(23)24/h8-14,20-22H,1,3-6H2,2H3,(H,23,24)

> <INCHI_KEY>
NAGWIYJMYLCZLH-UHFFFAOYSA-N

> <FORMULA>
C19H24O7

> <MOLECULAR_WEIGHT>
364.3897

> <EXACT_MASS>
364.152203122

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
36.44900885251796

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,12,13-trihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylic acid

> <ALOGPS_LOGP>
-0.47

> <JCHEM_LOGP>
-0.8961426246666667

> <ALOGPS_LOGS>
-1.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.386948469834849

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.110578583981982

> <JCHEM_PKA_STRONGEST_BASIC>
-2.854935565535233

> <JCHEM_POLAR_SURFACE_AREA>
124.28999999999999

> <JCHEM_REFRACTIVITY>
86.98919999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.31e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,12,13-trihydroxy-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 A49

> <CAS>
62071-02-7

> <SYNONYMS>
Gibberellin A48

$$$$