Geometry & MOs

Info

ID:

12975

PubChem CID:

219445

Reduced:

ClBr2C27H45 (1)

Stoich.:

AB2C27D45 (1)

Weight, g/mol:

564.1556

ΔHf, kcal/mol:

-96.62

Dipole, Da:

5.97

IP(EA), eV:

 -9.61(-0.39)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S,5R,6R,8S,9S,10R,13R,14S,17R)-5,6-dibromo-3-chloro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene

Drug info:

PubChemData

Smile

C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)Cl)C)Br)Br)C

DOS

IR

Vibrations