Geometry & MOs

Info

ID:	298891
PubChem CID:	117663718
Reduced:	SO6C30H40 (1)
Stoich.:	AB6C30D40 (1)
Weight, g/mol:	449.304228
ΔH_f, kcal/mol:	-243.36
Dipole, Da:	4.74
IP(EA), eV:	-9.49(-1.07)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(5-methylbenzotriazol-2-yl)ethanone

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

CC(=O)OC[C@@]12CCC[C@@](C1C[C@@H]3[C@]45C2C[C@H](CC4)C(=C)[C@@H]5OC(O3)(C)C)(C)COC(=O)C6=CC=CS6

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

CC(=O)OC[C@@]12CCC[C@@](C1C[C@@H]3[C@]45C2C[C@H](CC4)C(=C)[C@@H]5OC(O3)(C)C)(C)COC(=O)C6=CC=CS6

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):