Geometry & MOs

Info

ID:	46628
PubChem CID:	10525752
Reduced:	O3C27H40 (1)
Stoich.:	A3B27C40 (1)
Weight, g/mol:	412.297745
ΔH_f, kcal/mol:	-170.9
Dipole, Da:	7.7
IP(EA), eV:	-9.55(0.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S,5aS,5bR,8S,11aS,11bR,13aS)-8-ethyl-3,5b,8,11a,13a-pentamethyl-3,4,5,5a,6,7,7a,9,10,11,11b,12-dodecahydrophenanthro[1,2-g][2]benzofuran-1,13-dione

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@@]12CCC34CC[C@H]([C@@H]3[C@H]1CC[C@H]5[C@]2(CC[C@@H]6[C@@]5(CCC(=O)C6(C)C)C)C)OC4=O

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@@]12CCC34CC[C@H]([C@@H]3[C@H]1CC[C@H]5[C@]2(CC[C@@H]6[C@@]5(CCC(=O)C6(C)C)C)C)OC4=O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):