Geometry & MOs

Info

ID:

9624

PubChem CID:

91667

Reduced:

BrF2O7C25H29 (1)

Stoich.:

AB2C7D25E29 (1)

Weight, g/mol:

558.10647

ΔHf, kcal/mol:

-384.77

Dipole, Da:

6.97

IP(EA), eV:

 -10.14(-0.98)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[2-[(6R,8S,9R,10S,11S,13S,14S,17R)-17-acetyloxy-2-bromo-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

Drug info:

PubChemData

Smile

CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2C[C@H](C4=CC(=O)C(=C[C@@]43C)Br)F)F)O)C)OC(=O)C

DOS

IR

Vibrations