Geometry & MOs

Info

ID:

215455

PubChem CID:

85084759

Reduced:

O17C48H78 (1)

Stoich.:

A17B48C78 (1)

Weight, g/mol:

927.478915

ΔHf, kcal/mol:

-834.47

Dipole, Da:

7.0

IP(EA), eV:

 -9.4(-0.18)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-acetamido-N-[15-(cyclohexylmethyl)-9-[3-(diaminomethylideneamino)propyl]-12-(1H-indol-3-ylmethyl)-2,8,11,14,17-pentaoxo-19-sulfanyl-1,7,10,13,16-pentazabicyclo[16.3.0]henicosan-3-yl]-3-phenylpropanamide

Drug info:

PubChemData

Smile

CC1C(C(C(C(O1)OC2C(C(OC(C2O)OC3C(C(OC(C3O)OC4CCC5(C(C4(C)C)CCC6(C5CC=C7C6(CCC8(C7CC(CC8)(C)C)C(=O)O)C)C)C)CO)O)CO)O)O)O)O

DOS

IR

Vibrations