Geometry & MOs

Info

ID:	161506
PubChem CID:	57391846
Reduced:	O2N3C27H29 (1)
Stoich.:	A2B3C27D29 (1)
Weight, g/mol:	517.330442
ΔH_f, kcal/mol:	6.12
Dipole, Da:	3.35
IP(EA), eV:	-8.53(-0.31)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

C[C@]12CC[C@H]3[C@H]([C@@H]1[C@@H](CC2=O)N4C=C(N=N4)C5=CC=CC=C5)CCC6=C3C=CC(=C6)OC

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

C[C@]12CC[C@H]3[C@H]([C@@H]1[C@@H](CC2=O)N4C=C(N=N4)C5=CC=CC=C5)CCC6=C3C=CC(=C6)OC

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):