Geometry & MOs

Info

ID:

215778

PubChem CID:

85085247

Reduced:

P2N15O17C69H103 (1)

Stoich.:

A2B15C17D69E103 (1)

Weight, g/mol:

1787.860352

ΔHf, kcal/mol:

-789.65

Dipole, Da:

5.72

IP(EA), eV:

 -9.08(-0.77)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

disodium;2-[2-[5-acetamido-6-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[4-hydroxy-3-(octadecanoylamino)nonadec-5-enoxy]oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-(sulfonatooxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-amino-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate

Drug info:

PubChemData

Smile

CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)OCCCCCCCCCCCOC5C(OC(C5O)N6C=NC7=C(N=CN=C76)N)COP(=O)(O)OC8CC(OC8N9C=NC1=C(N=CN=C19)N)COP(=O)(O)OC1CC(OC1N1C=NC2=C(N=CN=C21)N)CO)C)C

DOS

IR

Vibrations