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

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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 FPMSVTAVNLMZAP-VFQQUMDDSA-N
Smiles CCCCCCCCCCCC(=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/C42H70O4/c1-9-10-11-12-13-14-15-16-17-18-35(43)46-34-23-24-39(6)32(38(34,4)5)22-25-41(8)33(39)20-19-31-36-30(3)29(2)21-26-42(36,37(44)45)28-27-40(31,41)7/h19,29-30,32-34,36H,9-18,20-28H2,1-8H3,(H,44,45)/t29-,30+,32+,33-,34+,36+,39+,40-,41-,42+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C42H70O4
Molecular Weight 639.0
AlogP 11.64
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 13.0
Polar Surface Area 63.6
Molecular species ACID
Aromatic Rings 0.0
Heavy Atoms 46.0

Cross References

Resources Reference
ChEMBL CHEMBL2272675
PubChem 76323470
CONTENTS