Geometry & MOs

Info

ID:

222159

PubChem CID:

85294826

Reduced:

O23C75H94 (1)

Stoich.:

A23B75C94 (1)

Weight, g/mol:

1363.542918

ΔHf, kcal/mol:

-918.09

Dipole, Da:

9.98

IP(EA), eV:

 -9.12(-0.91)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-[6-[2-[2,3-bis(phenylmethoxycarbonylamino)propanoylamino]ethyl]-4-hydroxy-5-methoxy-2-(methoxymethyl)oxan-3-yl]oxy-3-[5-[6-carboxy-5-[6-(hydroxymethyl)-3,4,5-trimethoxyoxan-2-yl]oxy-3,4-dimethoxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylic acid

Drug info:

PubChemData

Smile

CC(C)(C)C(=O)OCC1C(C(C(O1)OCC2C(C(C(O2)OCC3C(C(C(O3)OCCCCCCCCC(=O)OC)OC(=O)C4=CC=CC=C4)OCC5=CC=CC=C5)OC(=O)C6=CC=CC=C6)OC7C(C(C(O7)COC(=O)C(C)(C)C)OCC8=CC=CC=C8)O)O)OCC9=CC=CC=C9

DOS

IR

Vibrations