Geometry & MOs

Info

ID:

448670

PubChem CID:

135292688

Reduced:

N12O13C47H72 (1)

Stoich.:

A12B13C47D72 (1)

Weight, g/mol:

944.47158

ΔHf, kcal/mol:

-530.87

Dipole, Da:

3.09

IP(EA), eV:

 -7.7(-1.29)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(5S,11S,14S,17S)-14-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-11-(3-amino-3-oxopropyl)-8-butan-2-yl-5-[(4-hydroxyphenyl)methyl]-N-methyl-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide

Drug info:

PubChemData

Smile

CCC(C)C1C(=O)NC(CNC(C(=O)N[C@@H](CCC(=O)N(CC(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)O)C)C(=O)NCCC3CC3C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N)CC(=O)N)(CCC(=O)N)C=O

DOS

IR

Vibrations