29-methylidene-2,3-oxidosqualene   

GtoPdb Ligand ID: 6719

Abbreviated name: 29-MOS
Compound class: Synthetic organic
2D Structure
Click here for structure editor
Physico-chemical Properties
Hydrogen bond acceptors 1
Hydrogen bond donors 0
Rotatable bonds 17
Topological polar surface area 12.53
Molecular weight 438.39
XLogP 10.95
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
Canonical SMILES CC=CCCC(=CCCC(=CCCC=C(CCC=C(CCC1OC1(C)C)C)C)C)CC=C
Isomeric SMILES C/C=C\CC/C(=C\CC/C(=C/CC/C=C(/CC/C=C(/CCC1OC1(C)C)\C)\C)/C)/CC=C
InChI InChI=1S/C31H50O/c1-8-10-11-22-29(16-9-2)23-15-21-27(4)18-13-12-17-26(3)19-14-20-28(5)24-25-30-31(6,7)32-30/h8-10,17-18,20,23,30H,2,11-16,19,21-22,24-25H2,1,3-7H3/b10-8-,26-17+,27-18+,28-20+,29-23-
InChI Key DOTTUEYUTNVWMJ-KSTFQPQISA-N
Classification
Compound class Synthetic organic
IUPAC Name
2,2-dimethyl-3-[(3E,7E,11E,15E,19Z)-3,7,12-trimethyl-16-prop-2-enylhenicosa-3,7,11,15,19-pentaenyl]oxirane
Database Links
GtoPdb PubChem SID 178103330
PubChem CID 6438780
Search Google for chemical match using the InChIKey DOTTUEYUTNVWMJ-KSTFQPQISA-N
Search Google for chemicals with the same backbone DOTTUEYUTNVWMJ
Search UniChem for chemical match using the InChIKey DOTTUEYUTNVWMJ-KSTFQPQISA-N
Search UniChem for chemicals with the same backbone DOTTUEYUTNVWMJ