Geometry & MOs

Info

ID:

313580

PubChem CID:

126615978

Reduced:

N5O12C49H51 (1)

Stoich.:

A5B12C49D51 (1)

Weight, g/mol:

997.468452

ΔHf, kcal/mol:

-334.96

Dipole, Da:

9.56

IP(EA), eV:

 -8.52(-1.25)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(6Z,8S,9S,10E,12S,13S,14S,16R)-13-hydroxy-8,14-dimethoxy-19-[[6-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]anilino]-6-oxohexyl]amino]-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate

Drug info:

PubChemData

Smile

CC(C)C1=C/C(=C/2\NNC(=O)N2C3=CC4=C(C=C3)N(C=C4)CCC5CCN(CC5)C(=O)O[C@@H]6[C@H]7COC(=O)[C@@H]7[C@@H](C8=CC9=C(C=C68)OCO9)C2=CC(=C(C(=C2)OC)OC)OC)/C(=O)C=C1O

DOS

IR

Vibrations