Geometry & MOs

Info

ID:	53996
PubChem CID:	14719319
Reduced:	NSO3C34H51 (1)
Stoich.:	ABC3D34E51 (1)
Weight, g/mol:	419.303559
ΔH_f, kcal/mol:	-165.07
Dipole, Da:	3.86
IP(EA), eV:	-8.59(-0.1)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(Z)-7-[(1S,2S,3S,5R)-3-[(1-hydroxy-3-propylcyclopentanecarbonyl)amino]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid

Drug info:

PubChemData

Smile

CCCCC1CCC(CC1)C(C(=O)NC2CC3CC(C2C/C=C/CCCC(=O)O)C3(C)C)SC4=CC=CC=C4

DOS

IR

Vibrations