Geometry & MOs

Info

ID:	395823
PubChem CID:	135026648
Reduced:	ON2C34H45 (1)
Stoich.:	AB2C34D45 (1)
Weight, g/mol:	584.189376
ΔH_f, kcal/mol:	27.42
Dipole, Da:	2.08
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.899259
Charge, e:	0

Chem-info

IUPAC name:

[(4R,6S,7S)-9,10,11-triacetyloxy-4-(4-methoxybenzoyl)-1,5-dioxaspiro[5.5]undecan-7-yl] benzoate

Drug info:

PubChemData

Smile

CC(C)(C)C1=CC(=CC(=C1)C[N@+]23CCC(CC2[C@H](C4=CC=NC5=CC=CC=C45)O)C(C3)C=C)C(C)(C)C

DOS

IR

Vibrations