Geometry & MOs

Info

ID:

169765

PubChem CID:

75144780

Reduced:

PN5O14C50H83 (2)

Stoich.:

AB5C14D50E83 (2)

Weight, g/mol:

1947.10107

ΔHf, kcal/mol:

-1498.64

Dipole, Da:

3.74

IP(EA), eV:

 -8.95(-0.63)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[2-[2-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[hydroxy-[hydroxy(3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy)phosphoryl]oxyphosphoryl]oxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-5-[[6-(2-aminopropanoylamino)-1-[[1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid

Drug info:

PubChemData

Smile

CC(C(=O)NC(C)C(=O)NCCCCC(C(=O)NC(C)C(=O)NC(C)C(=O)O)NC(=O)CCC(C(=O)O)NC(=O)C(C)NC(=O)C(C)OC1C(C(OC(C1OC2C(C(C(C(O2)CO)O)O)NC(=O)C)CO)OP(=O)(O)OP(=O)(O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)NC(=O)C)N

DOS

IR

Vibrations