Geometry & MOs

Info

ID:

48748

PubChem CID:

11528291

Reduced:

H49C55 (2)

Stoich.:

A49B55 (2)

Weight, g/mol:

1419.4591

ΔHf, kcal/mol:

663.5

Dipole, Da:

0.89

IP(EA), eV:

 -8.43(-1.39)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl (3aR,4R,6R,7aS)-4-[(1S,2R)-2-[[(3aR,4R,6S,7aS)-4-[(1S,2R)-2-[[(3aR,4R,6S,7aS)-4-[(1S,2R)-1,2-bis[(2-chloroacetyl)oxy]-3-phenylmethoxypropyl]-6-methoxycarbonyl-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazol-6-yl]oxy]-1-hydroxy-3-phenylmethoxypropyl]-6-methoxycarbonyl-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazol-6-yl]oxy]-1-hydroxy-3-phenylmethoxypropyl]-6-octoxy-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate

Drug info:

PubChemData

Smile

CC(C)(C)C1=CC(=CC(=C1)C2=CC3=C(C=C2)C#CC#CC4=CC5=C=C=C=C=C6C=CC(=CC6=C=C=C=C=C7C=C(C=CC7=C=C=C=C=C5C=C4C#CC#CC8=C(C=C(C=C8)C9=CC(=CC(=C9)C(C)(C)C)C(C)(C)C)C#CC#C3)C1=CC(=CC(=C1)C(C)(C)C)C(C)(C)C)C1=CC(=CC(=C1)C(C)(C)C)C(C)(C)C)C(C)(C)C

DOS

IR

Vibrations