Geometry & MOs

Info

ID:	3764
PubChem CID:	10136
Reduced:	NO7C33H49 (1)
Stoich.:	AB7C33D49 (1)
Weight, g/mol:	571.350903
ΔH_f, kcal/mol:	-335.5
Dipole, Da:	6.06
IP(EA), eV:	-8.59(0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[(6aR,11aS)-9-[(1S)-1-[(2S)-3-hydroxy-5-methylpiperidin-2-yl]ethyl]-10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Drug info:

PubChemData

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔH_f, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(S_z, S²):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

CC1CC([C@@H](NC1)[C@@H](C)C2=C(C3=C(C=C2)[C@@H]4CC=C5CC(CCC5([C@H]4C3)C)OC6C(C(C(C(O6)CO)O)O)O)C)O

DOS

IR

Vibrations

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔHf, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(Sz, S2):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

CC1CC([C@@H](NC1)[C@@H](C)C2=C(C3=C(C=C2)[C@@H]4CC=C5CC(CCC5([C@H]4C3)C)OC6C(C(C(C(O6)CO)O)O)O)C)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):