OLEAN-12-ENE-28-CARBOXY-3BETA-OCTADECANOATE

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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 LSPZCECPMNFJAU-JKDGLHIPSA-N
Smiles CCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C4[C@@H]5CC(C)(C)CC[C@@]5(CC[C@@]34C)C(=O)O)C1(C)C
InChI
InChI=1S/C48H82O4/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-41(49)52-40-28-29-45(6)38(44(40,4)5)27-30-47(8)39(45)26-25-36-37-35-43(2,3)31-33-48(37,42(50)51)34-32-46(36,47)7/h25,37-40H,9-24,26-35H2,1-8H3,(H,50,51)/t37-,38-,39+,40-,45-,46+,47+,48-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C48H82O4
Molecular Weight 723.16
AlogP 14.34
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 19.0
Polar Surface Area 63.6
Molecular species ACID
Aromatic Rings 0.0
Heavy Atoms 52.0

Cross References

Resources Reference
ChEMBL CHEMBL2272672
PubChem 76330709
SureChEMBL SCHEMBL15715880
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