Geometry & MOs

Info

ID:

296740

PubChem CID:

117591233

Reduced:

ClN3O6C25H32 (1)

Stoich.:

AB3C6D25E32 (1)

Weight, g/mol:

595.293388

ΔHf, kcal/mol:

-207.3

Dipole, Da:

5.53

IP(EA), eV:

 -9.18(-0.31)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

17-ethynyl-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-ol;5-hydroxy-2,8-dimethyl-6,9-dihydropyrano[3,2-h][1]benzoxepin-4-one

Drug info:

PubChemData

Smile

CC1CCC(CC1)NC(=O)N(CCCl)N=O.CC1=CCC2=C(C=C3C(=C2O)C(=O)C=C(O3)C)OC1

DOS

IR

Vibrations