Geometry & MOs

Info

ID:

313576

PubChem CID:

126615962

Reduced:

BrFSCl2O6N11C44H45 (1)

Stoich.:

ABCD2E6F11G44H45 (1)

Weight, g/mol:

514.246772

ΔHf, kcal/mol:

-138.04

Dipole, Da:

4.76

IP(EA), eV:

 -8.41(-0.93)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[2-[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]-4-nitrophenyl] hydrogen carbonate

Drug info:

PubChemData

Smile

CC(C1=C(C=CC(=C1Cl)F)Cl)OC2=C(N=CC(=C2)C3=CN(N=C3)C4CCN(CC4)C(=O)OCCC(=O)N5CCC(CC5)CCN6C7=NC=NC(=C7N=C6SC8=C(C=C9C(=C8)OCO9)Br)N)N

DOS

IR

Vibrations