Geometry & MOs

Info

ID:

448673

PubChem CID:

135292714

Reduced:

N11O13C46H71 (1)

Stoich.:

A11B13C46D71 (1)

Weight, g/mol:

972.50288

ΔHf, kcal/mol:

-641.31

Dipole, Da:

5.96

IP(EA), eV:

 -9.13(-0.1)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCC(C)C(C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)N)C(=O)NC(CCC(=O)C)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NCC(=O)N)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)CC

DOS

IR

Vibrations