Geometry & MOs

Info

ID:

215770

PubChem CID:

85085233

Reduced:

N13O21C79H121 (1)

Stoich.:

A13B21C79D121 (1)

Weight, g/mol:

1588.936785

ΔHf, kcal/mol:

-1035.28

Dipole, Da:

8.61

IP(EA), eV:

 -8.76(-0.26)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl 1-[2-[[2-[[3-acetyloxy-2-[[2-[[3-acetyloxy-2-[[1-[2-[[1-[2-[[1-[2-[(2-acetyloxy-3-phenylpropanoyl)-methylamino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]piperidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]-methylamino]butanoyl]amino]-3-methylbutanoyl]-methylamino]butanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-methylpentanoyl]piperidine-2-carboxylate

Drug info:

PubChemData

Smile

CCC(C)C(C(=O)NC(C(C)O)C(=O)NC(CC(C)C)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C3CCCN3C(=O)CCCCCCCCCCCCCCC(=O)NC(CO)C(=O)NC(C(C)O)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)N)C(=O)NC(CC4=CC=CC=C4)C(=O)O

DOS

IR

Vibrations