Geometry & MOs

Info

ID:

170287

PubChem CID:

75214669

Reduced:

O6H21C28 (2)

Stoich.:

A6B21C28 (2)

Weight, g/mol:

499.257003

ΔHf, kcal/mol:

-314.23

Dipole, Da:

3.01

IP(EA), eV:

 -8.74(-0.55)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-tert-butyl-7-hydroxy-7-(7-hydroxy-6,6-dimethyl-5-oxo-7-phenylhept-1-ynyl)-6,6-dimethyl-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylic acid

Drug info:

PubChemData

Smile

C1=CC(=CC=C1C2C(C3=C4C(C(OC4=CC(=C3)O)C5=CC=C(C=C5)O)C6=C2C(=CC(=C6)O)O)C7=C(C=CC(=C7)C=CC8=C9C(C(OC9=CC(=C8)O)C1=CC=C(C=C1)O)C1=CC(=CC(=C1)O)O)O)O

DOS

IR

Vibrations