Geometry & MOs

Info

ID:

127562

PubChem CID:

51006175

Reduced:

NO4H29C31 (1)

Stoich.:

AB4C29D31 (1)

Weight, g/mol:

430.126382

ΔHf, kcal/mol:

-36.03

Dipole, Da:

5.05

IP(EA), eV:

 -9.21(-0.19)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(1R,2R,4S,6S,7S,11S,12R,13R,16S,18S,19R)-19-hydroxy-11,22-dimethyl-3,15-dioxo-5,10,17,21-tetraoxaheptacyclo[11.7.2.02,8.02,12.04,6.014,20.016,18]docosa-8,14(20)-dien-7-yl] acetate

Drug info:

PubChemData

Smile

COC1=CC=CC=C1C(=C)C(=O)N2C[C@H]3[C@@]4(CC[C@H]([C@@]3(C2)C(=O)O)C5=CC=CC=C54)C6=CC=CC=C6

DOS

IR

Vibrations