Geometry & MOs

Info

ID:

15844

PubChem CID:

453423

Reduced:

N6O11C34H48 (1)

Stoich.:

A6B11C34D48 (1)

Weight, g/mol:

716.338106

ΔHf, kcal/mol:

-474.95

Dipole, Da:

9.25

IP(EA), eV:

 -9.08(-0.06)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentanamide

Drug info:

PubChemData

Smile

CC(C)C[C@@H](C(=O)N[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)CNC(=O)CNC(=O)[C@H](CC3=CC=C(C=C3)O)N

DOS

IR

Vibrations