Geometry & MOs

Info

ID:

215312

PubChem CID:

85084529

Reduced:

O15C42H64 (1)

Stoich.:

A15B42C64 (1)

Weight, g/mol:

808.415311

ΔHf, kcal/mol:

-719.4

Dipole, Da:

3.14

IP(EA), eV:

 -9.72(-0.08)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-[[6-amino-2-[[2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoic acid

Drug info:

PubChemData

Smile

CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C

DOS

IR

Vibrations