Geometry & MOs

Info

ID:

2117

PubChem CID:

5867

Reduced:

O5C21H30 (1)

Stoich.:

A5B21C30 (1)

Weight, g/mol:

362.209324

ΔHf, kcal/mol:

-229.5

Dipole, Da:

3.36

IP(EA), eV:

 -9.36(-0.28)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[C@]12CC[C@H](C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O

DOS

IR

Vibrations