Geometry & MOs

Info

ID:

308011

PubChem CID:

125311769

Reduced:

PN8O8C44H55 (1)

Stoich.:

AB8C8D44E55 (1)

Weight, g/mol:

418.271924

ΔHf, kcal/mol:

-169.19

Dipole, Da:

8.06

IP(EA), eV:

 -8.44(-1.37)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl (4R)-4-[(7R,8S,9R,10R,12R,13R,14R,17S)-7,12-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate

Drug info:

PubChemData

Smile

CC(C)N(C(C)C)P(OCCC#N)O[C@H]1[C@@H](O[C@@H]([C@@H]1OC)N2CN=C3C2=NC(=NC3=O)N=CN(C)C)COC(C4=CC=CC=C4)(C5=CC=C(C=C5)OC)C6=CC=C(C=C6)OC

DOS

IR

Vibrations