Geometry & MOs

Info

ID:

305251

PubChem CID:

124767789

Reduced:

O4C7H8 (4)

Stoich.:

A4B7C8 (4)

Weight, g/mol:

396.277678

ΔHf, kcal/mol:

-615.79

Dipole, Da:

3.26

IP(EA), eV:

 -8.65(-1.01)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S,5S,8S,9R,10S,13S,14R,16Z)-16-[(1,5-dimethylpyrazol-4-yl)methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one

Drug info:

PubChemData

Smile

C[C@@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@H]([C@H]([C@H](O[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)OC)C5=CC(=C(C=C5)O)O)CO)O)O)O)O)O

DOS

IR

Vibrations