Geometry & MOs

Info

ID:	46980
PubChem CID:	10528747
Reduced:	SN2O3C28H36 (1)
Stoich.:	AB2C3D28E36 (1)
Weight, g/mol:	480.200417
ΔH_f, kcal/mol:	-97.09
Dipole, Da:	6.71
IP(EA), eV:	-8.22(-0.5)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-O-methyl 7-O-prop-2-enyl (1R,4aR,7S,8aR,10aS)-1,4a,7-trimethyl-6-methylsulfanylcarbothioyloxy-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1,7-dicarboxylate

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=C(SC2=C1CC3[C@H]4CC5=C6[C@]3([C@H]2OC6=C(C=C5)OC)CCN4C)C(=O)N(C(C)C)C(C)C

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=C(SC2=C1CC3[C@H]4CC5=C6[C@]3([C@H]2OC6=C(C=C5)OC)CCN4C)C(=O)N(C(C)C)C(C)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):