Geometry & MOs

Info

ID:	168876
PubChem CID:	75031984
Reduced:	BrNOC19H22 (1)
Stoich.:	ABCD19E22 (1)
Weight, g/mol:	510.246497
ΔH_f, kcal/mol:	82.04
Dipole, Da:	0.84
IP(EA), eV:	-8.6(-0.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-hydroxy-5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate

Drug info:

PubChemData

Smile

C1CC2C=CC(C3C2C4(CO4)N(C1)CC3)C5=CC=C(C=C5)Br

DOS

IR

Vibrations