Geometry & MOs

Info

ID:

327147

PubChem CID:

126689104

Reduced:

FNO5C29H30 (1)

Stoich.:

ABC5D29E30 (1)

Weight, g/mol:

870.42223

ΔHf, kcal/mol:

-205.8

Dipole, Da:

1.79

IP(EA), eV:

 -8.35(-0.19)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4R,4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;(2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)C2=C(C=CC(=C2)OC)F)CC3=CC=C(C=C3)N4CC5(CC4CC(=O)O)OCCO5

DOS

IR

Vibrations