Geometry & MOs

Info

ID:	417732
PubChem CID:	135102620
Reduced:	NSO6C14H19 (1)
Stoich.:	ABC6D14E19 (1)
Weight, g/mol:	545.321334
ΔH_f, kcal/mol:	-246.42
Dipole, Da:	4.93
IP(EA), eV:	-9.78(-0.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S,5R,8R)-2-benzyl-14-(3-methoxypropanoyl)-5-methyl-8-propan-2-yl-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone

Drug info:

PubChemData

Smile

CCOC1=CC=C(C=C1)S(=O)(=O)N2CC[C@H]([C@H](C2)C(=O)O)O

DOS

IR

Vibrations