Geometry & MOs

Info

ID:

223202

PubChem CID:

85334677

Reduced:

N15O18C59H99 (1)

Stoich.:

A15B18C59D99 (1)

Weight, g/mol:

1306.419213

ΔHf, kcal/mol:

-816.13

Dipole, Da:

11.35

IP(EA), eV:

 -8.68(-0.95)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[[2-[[2-[[2-[[2-[[2-[[2-amino-4-oxo-4-(1,3,4,5,6-pentahydroxyhexan-2-yloxy)butanoyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid

Drug info:

PubChemData

Smile

CC(C)CC(C(=O)NCC(=O)NC(CCCCN)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NCC(=O)NCC(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CC(=O)O)C(=O)O)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCC(=O)O)N

DOS

IR

Vibrations