valerenic acid amide   

GtoPdb Ligand ID: 5470

Abbreviated name: VA-A
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 2
Topological polar surface area 43.09
Molecular weight 233.18
XLogP 3.38
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CC1CCC(C2=C(CCC12)C)C=C(C(=O)N)C
Isomeric SMILES C[C@@H]1CC[C@H](C2=C(CC[C@H]12)C)/C=C(/C(=O)N)\C
InChI InChI=1S/C15H23NO/c1-9-4-6-12(8-11(3)15(16)17)14-10(2)5-7-13(9)14/h8-9,12-13H,4-7H2,1-3H3,(H2,16,17)/b11-8+/t9-,12+,13-/m1/s1
InChI Key CQHOIXZTIWRKEB-SUKRRCERSA-N
Classification
Compound class Synthetic organic
IUPAC Name
(2E)-3-[(4S,7R,7aR)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enamide
Database Links
GtoPdb PubChem SID 178102120
PubChem CID 46835834
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