(1S,2R,4AS,6AS,6BR,8AR,10S,12AR,12BR,14BS)-2-BROMOETHYL 10-HYDROXY-1,2,6A,6B,9,9,12A-HEPTAMETHYL-1,2,3,4,4A,5,6,6A,6B,7,8,8A,9,10,11,12,12A,12B,13,14B-ICOSAHYDROPICENE-4A-CARBOXYLATE

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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 AHLQNVDOWHTRJP-UFNOZGALSA-N
Smiles C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(=O)OCCBr
InChI
InChI=1S/C32H51BrO3/c1-20-10-15-32(27(35)36-19-18-33)17-16-30(6)22(26(32)21(20)2)8-9-24-29(5)13-12-25(34)28(3,4)23(29)11-14-31(24,30)7/h8,20-21,23-26,34H,9-19H2,1-7H3/t20-,21+,23+,24-,25+,26+,29+,30-,31-,32+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H51BrO3
Molecular Weight 563.65
AlogP 7.53
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 46.53
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 36.0

Cross References

Resources Reference
ChEMBL CHEMBL1796880
PubChem 50917211
CONTENTS