Geometry & MOs

Info

ID:

312399

PubChem CID:

126604630

Reduced:

S2O3N4H16C20 (1)

Stoich.:

A2B3C4D16E20 (1)

Weight, g/mol:

442.195131

ΔHf, kcal/mol:

14.98

Dipole, Da:

2.14

IP(EA), eV:

 -8.68(-1.38)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(2R)-2-[[(3S,8R)-6,7-dihydroxy-5-methoxy-2-(prop-2-ynylamino)-4-oxaspiro[2.5]oct-1-en-8-yl]oxy]-5-hydroxy-6-(hydroxymethyl)-4-methyloxan-3-yl]acetamide

Drug info:

PubChemData

Smile

CC1=C(C=CC=N1)OC2=C3C(=C(S2)C(=O)NC4=NC=COC4)CCC5=C3SN=C5

DOS

IR

Vibrations