Geometry & MOs

Info

ID:

223238

PubChem CID:

85334731

Reduced:

SN19O22C52H81 (1)

Stoich.:

AB19C22D52E81 (1)

Weight, g/mol:

1355.850219

ΔHf, kcal/mol:

-963.97

Dipole, Da:

1.51

IP(EA), eV:

 -9.64(-0.82)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-[[2-[2-[2-[[2-[[2-[[2-[[2-[2-[[8-benzylsulfanyl-3-hydroxy-4-methyl-2-(methylamino)-8-oxooct-6-enoyl]amino]butanoyl-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoylamino]propanoyl-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoic acid

Drug info:

PubChemData

Smile

CC(C)C(C(=O)O)NC(=O)C(CC1=CN=CN1)NC(=O)C2CCCN2C(=O)CNC(=O)CNC(=O)C(CO)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)C(CS)NC(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCN=C(N)N)N

DOS

IR

Vibrations