Geometry & MOs

Info

ID:

329063

PubChem CID:

126730928

Reduced:

N2O14C59H80 (1)

Stoich.:

A2B14C59D80 (1)

Weight, g/mol:

1288.563868

ΔHf, kcal/mol:

-606.93

Dipole, Da:

2.6

IP(EA), eV:

 -9.11(-0.47)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N'-[4-(acetamidomethyl)phenyl]-N-[[4-[3-[6-ethyl-2-(2-hydroxy-5-nitrophenyl)-1,3-dioxan-4-yl]propyl]-6-[2-hydroxy-5-[6-[4-hydroxy-5-[(6S)-2-(2-hydroxy-5-nitrophenyl)-6-methyl-1,3-dioxan-4-yl]pentyl]-2-(2-hydroxy-5-nitrophenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]methyl]butanediamide

Drug info:

PubChemData

Smile

CCC1CC(OC(O1)C2=CC=CC=C2O)CCCC3CC(OC(O3)CNC(=O)C4=CC=C(C=C4)CN)CC(CCCC5CC(OC(O5)C6=CC=CC=C6O)CCCC(CC7C[C@@H](OC(O7)C8=CC=CC=C8O)C)O)O

DOS

IR

Vibrations