Geometry & MOs

Info

ID:	7111
PubChem CID:	71239
Reduced:	NSO4C20H33 (1)
Stoich.:	ABC4D20E33 (1)
Weight, g/mol:	383.21303
ΔH_f, kcal/mol:	-199.25
Dipole, Da:	2.08
IP(EA), eV:	-9.1(0.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[[(3aS,4S,5S,6aR)-5-hydroxy-4-[(3R)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-yl]sulfanyl]butanoate

Drug info:

PubChemData

Smile

CCCCC[C@H](C=C[C@@H]1[C@H](C[C@@H]2[C@H]1CC(=N2)SCCCC(=O)OC)O)O

DOS

IR

Vibrations