(1S,2S,3S,4R,5S,6R,7S,9R,12R)-3,4-DIACETYL-12-(ACETYLOXY)-5-(BENZOYLOXY)-2-HYDROXY-2,6,10,10-TETRAMETHYL-11-OXATRICYCLO[7.2.1.0^{1,6}]DODECAN-7-YL BENZOATE

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Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key CDRGBGYYKCRJAA-ADTUCRFWSA-N
Smiles CC(=O)O[C@@H]1[C@H]2C[C@H](OC(=O)c3ccccc3)[C@]4(C)[C@@H](OC(=O)c5ccccc5)[C@@H]([C@H](C(=O)C)[C@](C)(O)[C@@]14OC2(C)C)C(=O)C
InChI
InChI=1S/C35H40O10/c1-19(36)26-27(20(2)37)34(7,41)35-28(42-21(3)38)24(32(4,5)45-35)18-25(43-30(39)22-14-10-8-11-15-22)33(35,6)29(26)44-31(40)23-16-12-9-13-17-23/h8-17,24-29,41H,18H2,1-7H3/t24-,25+,26-,27+,28-,29+,33-,34+,35-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C35H40O10
Molecular Weight 620.69
AlogP 2.73
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 10.0
Polar Surface Area 142.5
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 45.0

Cross References

Resources Reference
ChEMBL CHEMBL2287317
PubChem 76331038
CONTENTS