Geometry & MOs

Info

ID:

398902

PubChem CID:

135036166

Reduced:

BrNO3H14C17 (1)

Stoich.:

ABC3D14E17 (1)

Weight, g/mol:

444.32396

ΔHf, kcal/mol:

117.24

Dipole, Da:

6.11

IP(EA), eV:

 -9.79(-1.43)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1R,3S,4R,7R,11R,14S)-7-[(1R,2R)-3-[(2S)-2,3-dimethylbutyl]-2-methylcyclopentyl]-4,14-dihydroxy-7,11-dimethyl-2-oxatetracyclo[9.4.0.01,3.05,10]pentadec-5(10)-en-6-one

Drug info:

PubChemData

Smile

C1C[C@H]([C@]2(C3=C([C@@H]1O2)C=C(C=C3)[N+](=O)[O-])C4=CC=CC=C4)Br

DOS

IR

Vibrations