Geometry & MOs

Info

ID:

389025

PubChem CID:

134990926

Reduced:

N2O3C21H28 (1)

Stoich.:

A2B3C21D28 (1)

Weight, g/mol:

438.14057

ΔHf, kcal/mol:

-111.4

Dipole, Da:

1.88

IP(EA), eV:

 -8.24(0.08)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC[C@]1(CCCN2[C@@H]1C3=C(CC2)C4=CC=CC=C4N3)CC(C(=O)OC)O

DOS

IR

Vibrations