Geometry & MOs

Info

ID:

7298

PubChem CID:

72078

Reduced:

PO8C21H29 (1)

Stoich.:

AB8C21D29 (1)

Weight, g/mol:

440.160005

ΔHf, kcal/mol:

-404.6

Dipole, Da:

7.03

IP(EA), eV:

 -9.71(-1.07)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] dihydrogen phosphate

Drug info:

PubChemData

Smile

C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)COP(=O)(O)O)O)CCC4=CC(=O)C=C[C@]34C)O

DOS

IR

Vibrations