Geometry & MOs

Info

ID:

215750

PubChem CID:

85085193

Reduced:

O11C21H34 (3)

Stoich.:

A11B21C34 (3)

Weight, g/mol:

1393.674731

ΔHf, kcal/mol:

-1521.78

Dipole, Da:

7.6

IP(EA), eV:

 -9.21(0.17)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-[[2-[[2-[[2-[[2-[[1-[1-[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-5-hydroxypyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-thiophen-2-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-thiophen-2-ylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

Drug info:

PubChemData

Smile

CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)OC9C(C(C(C(O9)CO)O)OC2C(C(C(C(O2)CO)O)OC2C(C(C(C(O2)CO)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O)C)C)C)OC1

DOS

IR

Vibrations