Geometry & MOs

Info

ID:

231428

PubChem CID:

87573691

Reduced:

N2O8C29H44 (1)

Stoich.:

A2B8C29D44 (1)

Weight, g/mol:

432.298808

ΔHf, kcal/mol:

-340.85

Dipole, Da:

3.96

IP(EA), eV:

 -9.73(-0.85)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3E,5S,6S,8R,9S,10R,13S,14S)-5,6-dihydroxy-4,4,10,13-tetramethyl-3-[(3R)-pyrrolidin-3-yl]oxyimino-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one

Drug info:

PubChemData

Smile

C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)C[C@@H]([C@@]4([C@@]3(CC/C(=N\O[C@@H]5CCNC5)/C4(C)C)C)O)O.C(=C/C(=O)O)\C(=O)O

DOS

IR

Vibrations