Geometry & MOs

Info

ID:

224518

PubChem CID:

85344328

Reduced:

O18C67H72 (1)

Stoich.:

A18B67C72 (1)

Weight, g/mol:

2197.764811

ΔHf, kcal/mol:

-609.21

Dipole, Da:

10.03

IP(EA), eV:

 -9.26(-1.1)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-acetamido-2-[2-[5-acetamido-6-[2-[[2-[[2-[[5-[[2-[[2-[[2-[3-acetamido-5-[4-[5-acetamido-2-carboxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]sulfanylacetyl]amino]acetyl]amino]acetyl]amino]-6-(2-carboxyethylamino)-6-oxohexyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]sulfanyl-2-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-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

COC(=O)CCCCCCCCOC1C(C(C(O1)COC2C(C(C(O2)COC3C(C(C(O3)C=O)OCC4=CC=CC=C4)OC(=O)C5=CC=CC=C5)OCC6=CC=CC=C6)OC(=O)C7=CC=CC=C7)OCC8=CC=CC=C8)OC(=O)C9=CC=CC=C9

DOS

IR

Vibrations