Geometry & MOs

Info

ID:

4042

PubChem CID:

10631

Reduced:

O3C22H32 (1)

Stoich.:

A3B22C32 (1)

Weight, g/mol:

344.235145

ΔHf, kcal/mol:

-112.06

Dipole, Da:

2.71

IP(EA), eV:

 -8.76(-0.31)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(6S,8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

Drug info:

PubChemData

Smile

C[C@H]1C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)O)C)[C@@]4(C1=CC(=O)CC4)C

DOS

IR

Vibrations