(1S,2S,5S,6R,7R,8R,9R,12R)-6,12-BIS(ACETYLOXY)-5-(BENZOYLOXY)-2-HYDROXY-2,10,10-TRIMETHYL-8-{[(2Z)-2-METHYLBUT-2-ENOYL]OXY}-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 RMIDTFWERXUJBF-DPYYALNYSA-N
Smiles C\C=C(\C)/C(=O)O[C@H]1[C@@H](OC(=O)c2ccccc2)[C@]3(OC(=O)C)[C@H](CC[C@](C)(O)[C@]34OC(C)(C)[C@H]1[C@H]4OC(=O)C)OC(=O)c5ccccc5
InChI
InChI=1S/C37H42O12/c1-8-21(2)31(40)46-28-27-29(44-22(3)38)37(49-34(27,5)6)35(7,43)20-19-26(45-32(41)24-15-11-9-12-16-24)36(37,48-23(4)39)30(28)47-33(42)25-17-13-10-14-18-25/h8-18,26-30,43H,19-20H2,1-7H3/b21-8-/t26-,27+,28+,29+,30+,35-,36+,37-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C37H42O12
Molecular Weight 678.72
AlogP 4.44
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 13.0
Polar Surface Area 160.95
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 49.0

Cross References

Resources Reference
ChEMBL CHEMBL2287315
PubChem 76323808
CONTENTS