Geometry & MOs

Info

ID:

44146

PubChem CID:

10501168

Reduced:

O7C21H36 (1)

Stoich.:

A7B21C36 (1)

Weight, g/mol:

400.236208

ΔHf, kcal/mol:

-349.9

Dipole, Da:

2.76

IP(EA), eV:

 -9.65(1.38)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(Z)-2-diazonio-3-[(3S,8R,9S,10R,13R,14S,17S)-3-hydroxy-17-[(1R)-1-hydroxyethyl]-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]-3-oxoprop-1-en-1-olate

Drug info:

PubChemData

Smile

CC[C@H]1[C@@H](C[C@H]2[C@H](O1)[C@H]([C@@H]([C@H]3[C@H](O2)[C@H]([C@@H]([C@]4(O3)C[C@@H](CO4)O)C)C)O)C)OC

DOS

IR

Vibrations