Mrv1572004261602392D          

 46 51  0  0  0  0            999 V2000
   -0.5597    1.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0470    3.2994    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
    2.2354    1.7622    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
    0.9486    2.0512    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
   -0.2408    5.5039    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
    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
    0.5152    5.1736    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
    2.8919    2.5592    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3027    2.0532    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1793    5.6630    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9352    5.3327    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0271    4.5128    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
    2.2109    2.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3630    4.0233    0.0000 C   0  0  2  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
    3.7168    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  1  0  0  0  0  0  0  0  0  0
   -0.3326    6.3238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5909    3.3273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0874    6.4829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5993    5.8222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7831    4.1824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4604    3.6594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0570    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2731    1.1241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6071    4.3537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4549    3.2034    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
    0.4233    5.9934    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
    3.3633    3.2362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5349    2.3549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8434    6.1525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2711    4.8432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6912    5.0023    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
    2.1190    3.6929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
 11  1  2  0  0  0  0
 11  7  1  0  0  0  0
 12  3  1  0  0  0  0
 12  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13  9  1  1  0  0  0
 14  4  1  0  0  0  0
 15  5  1  0  0  0  0
 17 13  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 16  1  0  0  0  0
 16 21  1  6  0  0  0
 22 19  1  0  0  0  0
 24  2  1  6  0  0  0
 24 15  1  0  0  0  0
 24 20  1  0  0  0  0
 24 23  1  0  0  0  0
 25  6  1  0  0  0  0
 25 10  1  6  0  0  0
 25 14  1  0  0  0  0
 25 20  1  0  0  0  0
 26  7  1  0  0  0  0
 26  8  1  1  0  0  0
 26 14  1  0  0  0  0
 26 16  1  0  0  0  0
 27  9  1  0  0  0  0
 15 28  1  1  0  0  0
 17 29  1  6  0  0  0
 18 30  1  6  0  0  0
 19 31  1  6  0  0  0
 32 21  2  0  0  0  0
 33 23  2  0  0  0  0
 34 10  1  0  0  0  0
 34 23  1  0  0  0  0
 35 13  1  0  0  0  0
 35 22  1  0  0  0  0
 36 21  1  0  0  0  0
 22 36  1  1  0  0  0
 12 37  1  1  0  0  0
 13 38  1  6  0  0  0
 14 39  1  6  0  0  0
 15 40  1  6  0  0  0
 16 41  1  1  0  0  0
 17 42  1  1  0  0  0
 18 43  1  6  0  0  0
 19 44  1  1  0  0  0
 20 45  1  6  0  0  0
 22 46  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM031959

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@]12C[C@]3(CC1=C)[C@]([H])(CC2)[C@]12CC[C@@]([H])(O)[C@@](C)(C(=O)OC1)[C@]2([H])[C@@]3([H])C(=O)O[C@@]1([H])O[C@@]([H])(CO)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C26H36O10/c1-11-7-26-8-12(11)3-4-14(26)25-6-5-15(28)24(2,23(33)34-10-25)20(25)16(26)21(32)36-22-19(31)18(30)17(29)13(9-27)35-22/h12-20,22,27-31H,1,3-10H2,2H3/t12-,13-,14+,15+,16-,17-,18+,19-,20-,22+,24+,25-,26+/m0/s1

> <INCHI_KEY>
BQKJRWQLMRWZET-IKCCGAMASA-N

> <FORMULA>
C26H36O10

> <MOLECULAR_WEIGHT>
508.564

> <EXACT_MASS>
508.230847359

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
0.0

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1S,2S,5S,8S,9R,10R,11S,17R)-17-hydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.1⁵,⁸.0¹,¹⁰.0²,⁸]octadecane-9-carboxylate

> <ALOGPS_LOGP>
-0.16

> <JCHEM_LOGP>
-0.5291725796666662

> <ALOGPS_LOGS>
-2.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.17364134887185

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.19375096812891

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810936792423472

> <JCHEM_POLAR_SURFACE_AREA>
162.97999999999996

> <JCHEM_REFRACTIVITY>
121.23169999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.89e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1S,2S,5S,8S,9R,10R,11S,17R)-17-hydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.1⁵,⁸.0¹,¹⁰.0²,⁸]octadecane-9-carboxylate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Gibberellin A37 glucosyl ester

> <CAS>
36702-72-4

$$$$