Geometry & MOs

Info

ID:

215784

PubChem CID:

85085253

Reduced:

O44C91H128 (1)

Stoich.:

A44B91C128 (1)

Weight, g/mol:

2028.868078

ΔHf, kcal/mol:

-2037.29

Dipole, Da:

3.8

IP(EA), eV:

 -8.73(0.23)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl 3-phenyl-2-[[3-[[3-[[3-[[3-(phenylmethoxycarbonylamino)-4,5-disulfooxy-6-(sulfooxymethyl)oxane-2-carbonyl]amino]-4,5-disulfooxy-6-(sulfooxymethyl)oxane-2-carbonyl]amino]-4,5-disulfooxy-6-(sulfooxymethyl)oxane-2-carbonyl]amino]-4,5-disulfooxy-6-(sulfooxymethyl)oxane-2-carbonyl]amino]propanoate

Drug info:

PubChemData

Smile

CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)COC(=O)C)CCC6(C5CC=C7C6(CCC8(C7CC(CC8OC9C(C(C(CO9)OC(=O)C)OC(=O)C)OC1C(C(C(C(O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)(C)C(=O)OC)C)C)C)C)C(=O)OC)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C

DOS

IR

Vibrations