Geometry & MOs

Info

ID:	402230
PubChem CID:	135055063
Reduced:	SN2O7C17H26 (1)
Stoich.:	AB2C7D17E26 (1)
Weight, g/mol:	274.156895
ΔH_f, kcal/mol:	-244.03
Dipole, Da:	5.58
IP(EA), eV:	-9.71(-0.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl (1S,4aS,10aR)-1-hydroxy-4a-methyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)N[C@H](C1=CC=CC=C1)[C@@H](CCCOS(=O)(=O)C)[N+](=O)[O-]

DOS

IR

Vibrations