Geometry & MOs

Info

ID:

388996

PubChem CID:

134990848

Reduced:

O3C12H16 (2)

Stoich.:

A3B12C16 (2)

Weight, g/mol:

460.246104

ΔHf, kcal/mol:

-266.93

Dipole, Da:

3.47

IP(EA), eV:

 -9.91(-0.51)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[2-[(3S,8R,9S,10R,13S,14S,17R)-17-acetyloxy-3-formyloxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

Drug info:

PubChemData

Smile

C[C@@H](C(=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)OC(=O)C

DOS

IR

Vibrations