Geometry & MOs

Info

ID:

215608

PubChem CID:

85084980

Reduced:

O23C53H84 (1)

Stoich.:

A23B53C84 (1)

Weight, g/mol:

1089.394276

ΔHf, kcal/mol:

-1076.76

Dipole, Da:

9.49

IP(EA), eV:

 -9.63(0.01)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-13-(thiophen-2-ylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

CC1C(C(C(C(O1)OC2C(C(COC2OC3C(C(C(OC3OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC(CC8=O)(C)COC9C(C(C(C(O9)CO)O)O)O)C)C)C)C)C(=O)O)O)O)O)O)O)O)O

DOS

IR

Vibrations