Geometry & MOs

Info

ID:

390087

PubChem CID:

134997003

Reduced:

ClNSO15H54C63 (1)

Stoich.:

ABCD15E54F63 (1)

Weight, g/mol:

1140.309057

ΔHf, kcal/mol:

-425.57

Dipole, Da:

4.76

IP(EA), eV:

 -9.0(-1.17)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl 5-acetamido-2-[(1S,2R)-1-(3-acetamido-4-acetyloxy-6-fluoro-6-methoxycarbonyl-5-phenylsulfanyloxan-2-yl)-1,3-diacetyloxypropan-2-yl]oxy-4-acetyloxy-3-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)COCC2C(C(C(C(O2)SC3=CC=CC=C3)N4C(=O)C5=CC=CC=C5C4=O)OCC6=CC=CC=C6)OC7C(C(C(C(O7)COC(=O)CCl)OC(=O)C8=CC=CC=C8)OC(=O)C9=CC=CC=C9)OC(=O)C1=CC=CC=C1

DOS

IR

Vibrations