Geometry & MOs

Info

ID:	425559
PubChem CID:	135126700
Reduced:	F3O3N6H31C32 (1)
Stoich.:	A3B3C6D31E32 (1)
Weight, g/mol:	561.356657
ΔH_f, kcal/mol:	-176.34
Dipole, Da:	2.48
IP(EA), eV:	-9.29(-0.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(3R,5S,7R,10S,11S,13R)-11-(benzotriazol-1-yl)-3,10,13-trimethyl-12-oxo-17-[(2R)-5-oxohexan-2-yl]-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] acetate

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

CC1=CC=C(C=C1)CC(=O)NC2=NN=C(C=C2)[C@H]3CCC[C@@H](C3)C4=NN=C(C=C4)NC(=O)CC5=CC=C(C=C5)OC(F)(F)F

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

CC1=CC=C(C=C1)CC(=O)NC2=NN=C(C=C2)[C@H]3CCC[C@@H](C3)C4=NN=C(C=C4)NC(=O)CC5=CC=C(C=C5)OC(F)(F)F

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):