Geometry & MOs

Info

ID:

45204

PubChem CID:

10509303

Reduced:

N9O9C37H41 (1)

Stoich.:

A9B9C37D41 (1)

Weight, g/mol:

756.429607

ΔHf, kcal/mol:

-211.65

Dipole, Da:

11.01

IP(EA), eV:

 -9.41(-0.89)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,15S,16R,18R)-15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Drug info:

PubChemData

Smile

CC1=NC(=O)C2=C(N1)C=C3CCC(C3=C2)N(CC#C)C4=CC=C(C=C4)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC5=NN=NN5CC(=O)OC)C(=O)OC)C(=O)OC

DOS

IR

Vibrations