Geometry & MOs

Info

ID:

2106

PubChem CID:

5834

Reduced:

O6C23H30 (1)

Stoich.:

A6B23C30 (1)

Weight, g/mol:

402.204239

ΔHf, kcal/mol:

-258.2

Dipole, Da:

6.84

IP(EA), eV:

 -9.78(-0.49)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

Drug info:

PubChemData

Smile

CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)O)C)O

DOS

IR

Vibrations