Geometry & MOs

Info

ID:

219340

PubChem CID:

85098826

Reduced:

Cl2N5O5H45C46 (1)

Stoich.:

A2B5C5D45E46 (1)

Weight, g/mol:

819.466995

ΔHf, kcal/mol:

-91.7

Dipole, Da:

5.75

IP(EA), eV:

 -9.01(-0.75)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl 9-[3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[[1-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]methylamino]oxan-2-yl]oxynonanoate

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)CNCCNCC2=CC=CC=C2.C1=CC=C(C=C1)C2=CC=C(C=C2)N(CC3=CC=C(C=C3)C(=O)NCC(C(=O)O)O)C(=O)NC4=CC(=CC(=C4)Cl)Cl

DOS

IR

Vibrations