Mrv1572004261602392D          

 45 50  0  0  0  0            999 V2000
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    2.8306   -1.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1094    1.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2553    1.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6006    0.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2264    0.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9673   -0.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8443    0.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6669   -4.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7119   -0.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5039    0.6753    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0281   -4.2219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8388    0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6307   -0.4977    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6132   -0.6220    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2565   -4.5141    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6177   -3.9920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7504   -3.1777    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8778   -0.2319    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9824   -1.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5220   -2.8855    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0911   -0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2940   -0.9883    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2570   -0.0688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0369    0.7101    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5342   -5.5582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8265   -0.8730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1238   -5.3283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8462   -4.2842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1116   -2.6557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2718   -2.2223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3446   -1.6155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1608   -3.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6547   -2.0713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4217   -0.0196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8954   -5.0361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4850   -4.8063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8832   -2.3635    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
 10  1  2  0  0  0  0
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 35 22  1  0  0  0  0
 25 35  1  1  0  0  0
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M  END
> <DATABASE_ID>
CHEM031958

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@]12C[C@]3(CC1=C)[C@]([H])(CC2)[C@]12CC[C@@]([H])(O)[C@@](C)(C(=O)O1)[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/C25H34O10/c1-10-7-24-8-11(10)3-4-13(24)25-6-5-14(27)23(2,22(32)35-25)19(25)15(24)20(31)34-21-18(30)17(29)16(28)12(9-26)33-21/h11-19,21,26-30H,1,3-9H2,2H3/t11-,12-,13-,14+,15-,16-,17+,18-,19-,21+,23+,24+,25-/m0/s1

> <INCHI_KEY>
WAJNZXFSVANOAB-WBLXFBQTSA-N

> <FORMULA>
C25H34O10

> <MOLECULAR_WEIGHT>
494.537

> <EXACT_MASS>
494.215197295

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
69

> <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,10S,11S,12R)-12-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylate

> <ALOGPS_LOGP>
-0.11

> <JCHEM_LOGP>
-0.7077483080000002

> <ALOGPS_LOGS>
-2.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.173257871128456

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.19370579508089

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810936792423837

> <JCHEM_POLAR_SURFACE_AREA>
162.97999999999996

> <JCHEM_REFRACTIVITY>
116.50999999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.43e+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,10S,11S,12R)-12-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Gibberellin A4 glucosyl ester

> <CAS>
54788-52-2

$$$$