Geometry & MOs

Info

ID:

334910

PubChem CID:

127253716

Reduced:

N3O6C29H35 (1)

Stoich.:

A3B6C29D35 (1)

Weight, g/mol:

1050.488303

ΔHf, kcal/mol:

-179.92

Dipole, Da:

5.04

IP(EA), eV:

 -8.35(-0.55)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(6R,7S,9S,13R,15R,18R)-16-[(2S,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,5R)-5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-15,18-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-one

Drug info:

PubChemData

Smile

CC1=CC(=O)C(=C(O1)C(CC(=O)NCC(C2=CC=CC=C2)N3CCN(CC3)C)C4=CC(=C(C=C4)O)OC)O

DOS

IR

Vibrations