Geometry & MOs

Info

ID:

388928

PubChem CID:

134990630

Reduced:

SN3O8H25C26 (1)

Stoich.:

AB3C8D25E26 (1)

Weight, g/mol:

564.05451

ΔHf, kcal/mol:

-253.9

Dipole, Da:

7.63

IP(EA), eV:

 -9.7(-0.99)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[2-[(5R,8S,9S,10R,11S,13S,14S,17R)-2,4-dibromo-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

Drug info:

PubChemData

Smile

CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)NC(=O)OCC4=CC=CC=C4)SC1)C(=O)O

DOS

IR

Vibrations