Geometry & MOs

Info

ID:

448719

PubChem CID:

135292998

Reduced:

N2O4H18C23 (1)

Stoich.:

A2B4C18D23 (1)

Weight, g/mol:

964.449022

ΔHf, kcal/mol:

-64.85

Dipole, Da:

5.37

IP(EA), eV:

 -8.67(-1.96)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(5'R,6R,7S,9S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxolan-2-yl]methyl thiophene-2-carboxylate

Drug info:

PubChemData

Smile

CCOC1=C(C=CC(=C1)C(CC#N)N2C(=O)C3=C(C2=O)C4=CC=CC=C4C=C3)O

DOS

IR

Vibrations