URS-12-ENE-28-CARBOXY-3BETA-TETRADECANOATE

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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 WOENWJMICOECML-VFRRWKTOSA-N
Smiles CCCCCCCCCCCCCC(=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/C44H74O4/c1-9-10-11-12-13-14-15-16-17-18-19-20-37(45)48-36-25-26-41(6)34(40(36,4)5)24-27-43(8)35(41)22-21-33-38-32(3)31(2)23-28-44(38,39(46)47)30-29-42(33,43)7/h21,31-32,34-36,38H,9-20,22-30H2,1-8H3,(H,46,47)/t31-,32+,34+,35-,36+,38+,41+,42-,43-,44+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C44H74O4
Molecular Weight 667.06
AlogP 12.56
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 15.0
Polar Surface Area 63.6
Molecular species ACID
Aromatic Rings 0.0
Heavy Atoms 48.0

Cross References

Resources Reference
ChEMBL CHEMBL2268485
PubChem 76323469
CONTENTS