Mrv1572004261601342D          

 31 35  0  0  0  0            999 V2000
    3.3323    2.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3609    4.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0796    0.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5751    2.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9338    1.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9493    1.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6686    2.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5362    2.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6631    1.7574    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5450    2.9696    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4375    3.0939    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2979    2.7038    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7917    3.0925    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7054    4.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0846    3.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8816    3.4601    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3282    1.7966    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0814    2.5407    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1388    1.7617    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3408    3.3011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0855    3.9265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5297    4.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0309    4.7323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0551    4.1060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1452    1.4869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2460    2.4915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4881    1.7612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6446    3.7886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2284    3.3288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0538    2.3732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5694    3.3676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  8  1  2  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 12 11  1  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  1  0  0  0
 16  2  1  6  0  0  0
 16 10  1  0  0  0  0
 16 12  1  0  0  0  0
 16 15  1  0  0  0  0
 17  5  1  0  0  0  0
 17  7  1  0  0  0  0
 17  8  1  0  0  0  0
 18  7  1  6  0  0  0
 18  9  1  0  0  0  0
 18 11  1  0  0  0  0
 18 13  1  0  0  0  0
 19  6  1  0  0  0  0
 19  9  1  0  0  0  0
 19 12  1  0  0  0  0
 10 20  1  6  0  0  0
 13 21  1  1  0  0  0
 22 14  2  0  0  0  0
 23 14  1  0  0  0  0
 24 15  2  0  0  0  0
 17 25  1  6  0  0  0
 26 15  1  0  0  0  0
 19 26  1  6  0  0  0
  9 27  1  1  0  0  0
 10 28  1  1  0  0  0
 11 29  1  6  0  0  0
 12 30  1  1  0  0  0
 13 31  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM030544

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@]1(O)C(=C)[C@]2(O)C[C@@]11[C@]([H])(CC2)[C@]23CC[C@]([H])(O)[C@@](C)(C(=O)O2)[C@]3([H])[C@@]1([H])C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H24O7/c1-8-13(21)18-7-17(8,25)5-3-9(18)19-6-4-10(20)16(2,15(24)26-19)12(19)11(18)14(22)23/h9-13,20-21,25H,1,3-7H2,2H3,(H,22,23)/t9-,10-,11-,12-,13-,16+,17+,18-,19-/m0/s1

> <INCHI_KEY>
SISDKGXXRJQNSE-SFDPIQIISA-N

> <FORMULA>
C19H24O7

> <MOLECULAR_WEIGHT>
364.394

> <EXACT_MASS>
364.152203113

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
0.0

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,5R,7R,8S,9R,10S,11S,12S)-5,7,12-trihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylic acid

> <ALOGPS_LOGP>
-0.27

> <JCHEM_LOGP>
-0.673883586666666

> <ALOGPS_LOGS>
-1.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.705677040262017

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.109236580469818

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0419598804832386

> <JCHEM_POLAR_SURFACE_AREA>
124.29000000000002

> <JCHEM_REFRACTIVITY>
86.96839999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5R,7R,8S,9R,10S,11S,12S)-5,7,12-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>
3-Epigibberellin A72

> <CAS>
128712-79-8

$$$$