Geometry & MOs

Info

ID:

7252

PubChem CID:

71711

Reduced:

N11O12C42H65 (1)

Stoich.:

A11B12C42D65 (1)

Weight, g/mol:

915.481417

ΔHf, kcal/mol:

-601.43

Dipole, Da:

6.51

IP(EA), eV:

 -9.34(-0.34)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(CCCCCC(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)O)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N

DOS

IR

Vibrations