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

/static/temp/default.svg Search structure
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 JJPQJCYBGVUBNG-UDJWURKLSA-N
Smiles CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@@]5(CC[C@@]34C)C(=O)O)C1(C)C
InChI
InChI=1S/C46H78O4/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-39(47)50-38-27-28-43(6)36(42(38,4)5)26-29-45(8)37(43)24-23-35-40-34(3)33(2)25-30-46(40,41(48)49)32-31-44(35,45)7/h23,33-34,36-38,40H,9-22,24-32H2,1-8H3,(H,48,49)/t33-,34+,36+,37-,38+,40+,43+,44-,45-,46+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C46H78O4
Molecular Weight 695.11
AlogP 13.47
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 17.0
Polar Surface Area 63.6
Molecular species ACID
Aromatic Rings 0.0
Heavy Atoms 50.0

Cross References

Resources Reference
ChEMBL CHEMBL448050
PubChem 44567130
CONTENTS