Geometry & MOs

Info

ID:

177409

PubChem CID:

76181946

Reduced:

O5C13H16 (2)

Stoich.:

A5B13C16 (2)

Weight, g/mol:

730.303636

ΔHf, kcal/mol:

-391.14

Dipole, Da:

3.22

IP(EA), eV:

 -8.52(-1.4)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl N-[1-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]anilino]-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]-1-oxopropan-2-yl]carbamate

Drug info:

PubChemData

Smile

CC1=C(C(=C(C2=C1OC(CC2)(C)C(C)C)C)OC(=O)C=CC(=O)OC3=C(C(OC3=O)C(CO)O)O)C

DOS

IR

Vibrations