Geometry & MOs

Info

ID:

222854

PubChem CID:

85332766

Reduced:

O4N8C29H38 (1)

Stoich.:

A4B8C29D38 (1)

Weight, g/mol:

563.361074

ΔHf, kcal/mol:

-101.28

Dipole, Da:

5.35

IP(EA), eV:

 -8.59(-0.72)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[1-[1-(5-butyl-1,3-oxazol-2-yl)cyclopropyl]-4-[4-[2-(3,5-dihydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]but-2-enyl] acetate

Drug info:

PubChemData

Smile

CCC(C)NC(=O)C1=CC(=CC(=C1)C2=CN=C(C(=O)N2CC(=O)NCC3=C(C=C(C=C3)C(=N)N)OC)NC(C)C)N

DOS

IR

Vibrations