Geometry & MOs

Info

ID:

448666

PubChem CID:

135292645

Reduced:

O2N9C25H31 (1)

Stoich.:

A2B9C25D31 (1)

Weight, g/mol:

986.51853

ΔHf, kcal/mol:

32.65

Dipole, Da:

4.12

IP(EA), eV:

 -8.76(-0.85)

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]-5-methyl-1-oxohexan-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

CC1=C2C(=CC=C1)C=C(C(=N2)N(C)CCN(C)C(=O)CN=C/C=C\N)CNC(=O)C3=NC=CN=C3N

DOS

IR

Vibrations