Geometry & MOs

Info

ID:

328259

PubChem CID:

126700425

Reduced:

N4O7C30H30 (1)

Stoich.:

A4B7C30D30 (1)

Weight, g/mol:

832.310178

ΔHf, kcal/mol:

-169.31

Dipole, Da:

7.69

IP(EA), eV:

 -9.12(-1.49)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-[3-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]-4-oxo-4-(2-sulfoethylamino)butanoic acid

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)N(C)CCN(C)C(=O)O[C@]1(C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2)C#C

DOS

IR

Vibrations