Geometry & MOs

Info

ID:

408861

PubChem CID:

135081631

Reduced:

BrO9C32H51 (1)

Stoich.:

AB9C32D51 (1)

Weight, g/mol:

320.251544

ΔHf, kcal/mol:

-400.25

Dipole, Da:

1.6

IP(EA), eV:

 -9.2(-0.45)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S,8R,9S,10S,13S,14S,17E)-17-(1-fluoroethylidene)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol

Drug info:

PubChemData

Smile

C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC2C[C@@H]3C[C@](C2)(C(C(=O)OC(CC(/C=C\CC(C3C)O)C)/C=C/C=C/Br)C)O)OC)OC)OC

DOS

IR

Vibrations