(1S,2S,3S,4S,5R,6R,7R,8S,9S,12R)-3,4,8-TRIS(ACETYLOXY)-7-(BENZOYLOXY)-2,12-DIHYDROXY-2,6,10,10-TETRAMETHYL-11-OXATRICYCLO[7.2.1.0^{1,6}]DODECAN-5-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 DAFJFDQTTDAKHQ-MYQVBARQSA-N
Smiles CC(=O)O[C@@H]1[C@H](OC(=O)C)[C@](C)(O)[C@]23OC(C)(C)[C@H]([C@H](OC(=O)C)[C@H](OC(=O)c4ccccc4)[C@]2(C)[C@H]1OC(=O)c5ccccc5)[C@H]3O
InChI
InChI=1S/C35H40O13/c1-18(36)43-24-23-26(39)35(48-32(23,4)5)33(6,27(24)46-30(40)21-14-10-8-11-15-21)28(47-31(41)22-16-12-9-13-17-22)25(44-19(2)37)29(34(35,7)42)45-20(3)38/h8-17,23-29,39,42H,1-7H3/t23-,24+,25+,26-,27+,28+,29+,33-,34+,35-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C35H40O13
Molecular Weight 668.68
AlogP 2.25
Hydrogen Bond Acceptor 13.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 12.0
Polar Surface Area 181.18
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 48.0

Cross References

Resources Reference
ChEMBL CHEMBL2287321
PubChem 76316459
CONTENTS