Geometry & MOs

Info

ID:	18458
PubChem CID:	541208
Reduced:	NO8C27H39 (1)
Stoich.:	AB8C27D39 (1)
Weight, g/mol:	505.267567
ΔH_f, kcal/mol:	-385.25
Dipole, Da:	3.07
IP(EA), eV:	-10.57(0.51)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 5,6,7-triacetyloxy-1-(cyanomethyl)-2,4b,8-trimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-2-carboxylate

Drug info:

PubChemData

Smile

CC1C2CCC3C(C2(C(C(C1OC(=O)C)OC(=O)C)OC(=O)C)C)CCC(C3CC#N)(C)C(=O)OC

DOS

IR

Vibrations