Geometry & MOs

Info

ID:

223324

PubChem CID:

85334860

Reduced:

Cl2N12O23C83H112 (1)

Stoich.:

A2B12C23D83E112 (1)

Weight, g/mol:

1727.895014

ΔHf, kcal/mol:

-755.69

Dipole, Da:

16.07

IP(EA), eV:

 -8.07(-2.25)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-[[2-[[2-[[5-amino-2-[[6-amino-2-[[2-[[2-[[2-[[6-amino-2-[[2-[[2-[[2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid

Drug info:

PubChemData

Smile

CCCCCCCCCCNCCNC1(CC(OC(C1O)C)OC2C(C(C(OC2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)C(C(C(=O)NC(C(=O)NC5C(=O)NC7C8=CC(=C(C=C8)O)C9=C(C=C(C=C9O)O)C(NC(=O)C(C(C1=CC(=C(O4)C=C1)Cl)O)NC7=O)C(=O)NCCCCCO)CC(=O)N)NC(=O)C(CC(C)C)NC)O)Cl)CN)O)O)C

DOS

IR

Vibrations