Geometry & MOs

Info

ID:

308246

PubChem CID:

125324427

Reduced:

FN3O4C22H26 (1)

Stoich.:

AB3C4D22E26 (1)

Weight, g/mol:

554.236327

ΔHf, kcal/mol:

-154.58

Dipole, Da:

9.66

IP(EA), eV:

 -8.59(-0.76)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[2-oxo-2-[(6S,8R,9R,10R,11R,13R,14R,17S)-6,11,17-trihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]oxane-2-carboxylic acid

Drug info:

PubChemData

Smile

CCOC(=O)C1=CN(C2=C(C(=C(C=C2C1=O)F)N3C[C@@H]4CCCN[C@@H]4C3)O)C5CC5

DOS

IR

Vibrations