(1S,2S,4S,5R,6S,7S,8R,9R,12R)-4,8,12-TRIS(ACETYLOXY)-6-[(ACETYLOXY)METHYL]-5-(BENZOYLOXY)-2-HYDROXY-2,10,10-TRIMETHYL-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 IGOVYDOKSXDRRG-CJKMZNBCSA-N
Smiles CC(=O)OC[C@]12[C@H](OC(=O)c3ccccc3)[C@H](OC(=O)C)[C@@H]4[C@@H](OC(=O)C)[C@]1(OC4(C)C)[C@@](C)(O)C[C@H](OC(=O)C)[C@@H]2OC(=O)c5ccccc5
InChI
InChI=1S/C37H42O14/c1-20(38)45-19-36-29(49-32(42)24-14-10-8-11-15-24)26(46-21(2)39)18-35(7,44)37(36)30(48-23(4)41)27(34(5,6)51-37)28(47-22(3)40)31(36)50-33(43)25-16-12-9-13-17-25/h8-17,26-31,44H,18-19H2,1-7H3/t26-,27+,28+,29-,30+,31+,35-,36-,37-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C37H42O14
Molecular Weight 710.72
AlogP 2.11
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 15.0
Polar Surface Area 187.26
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 51.0

Cross References

Resources Reference
ChEMBL CHEMBL2272210
PubChem 14193933
CONTENTS