Geometry & MOs

Info

ID:

45237

PubChem CID:

10509921

Reduced:

N5O5H53C57 (1)

Stoich.:

A5B5C53D57 (1)

Weight, g/mol:

893.307277

ΔHf, kcal/mol:

-8.17

Dipole, Da:

9.74

IP(EA), eV:

 -8.68(-0.47)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S)-3-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2R)-1-(carboxymethylamino)-1-oxo-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpropan-2-yl]amino]-4-oxobutanoic acid

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)CCNC(=O)CN(CC2=CC=C(C=C2)OCC3=CC=CC=C3)C(=O)[C@H](CC4=CN(C=N4)C(C5=CC=CC=C5)(C6=CC=CC=C6)C7=CC=CC=C7)NC(=O)OCC8=CC=CC=C8

DOS

IR

Vibrations