Geometry & MOs

Info

ID:

215774

PubChem CID:

85085240

Reduced:

O17N18C85H142 (1)

Stoich.:

A17B18C85D142 (1)

Weight, g/mol:

1705.790285

ΔHf, kcal/mol:

-886.01

Dipole, Da:

6.88

IP(EA), eV:

 -9.0(0.04)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-acetamido-2-[2-[5-acetamido-6-[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-(octadecanoylamino)octadec-4-enoxy]oxan-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)-4-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

Drug info:

PubChemData

Smile

CC(C)CC(C(=O)NC(CCCCN)C(=O)NC(C(C)C)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)O)NC(=O)C1CCCN1C(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(C(C)C)NC(=O)C(CCCCN)NC(=O)C(CC(C)C)NC(=O)C(CCCCN)NC(=O)C(C(C)C)NC(=O)C3CCCN3C(=O)C(CC4=CC=C(C=C4)O)N

DOS

IR

Vibrations