Geometry & MOs

Info

ID:	308483
PubChem CID:	125333222
Reduced:	FO2N3C18H20 (1)
Stoich.:	AB2C3D18E20 (1)
Weight, g/mol:	475.293388
ΔH_f, kcal/mol:	-40.36
Dipole, Da:	4.49
IP(EA), eV:	-8.83(-1.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(3S,5R,8S,9R,10R,13R,14S,17S)-3,5,14-trihydroxy-10-[[(2S)-1-hydroxybutan-2-yl]iminomethyl]-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

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@@H]1C(=C(NO1)C)C(=O)N[C@@H]2CCCC3=C4C=C(C=CC4=N[C@@H]23)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

C[C@@H]1C(=C(NO1)C)C(=O)N[C@@H]2CCCC3=C4C=C(C=CC4=N[C@@H]23)F

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):