Geometry & MOs

Info

ID:

150601

PubChem CID:

53790294

Reduced:

Cl4S5N10O40C213H314 (1)

Stoich.:

A4B5C10D40E213F314 (1)

Weight, g/mol:

742.422688

ΔHf, kcal/mol:

-1952.32

Dipole, Da:

15.74

IP(EA), eV:

 -9.03(-1.52)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

hexadecyl 3-[[2-[2-(2,2-dimethylpropanoylamino)-4-ethylsulfonylphenoxy]-3-oxobutanoyl]amino]-4-methylbenzoate

Drug info:

PubChemData

Smile

CCCCCCCCCCCCCCCCOC(=O)C1=CC(=C(C=C1)C)NC(=O)C(C(=O)C)OC2=C(C=C(C=C2)S(=O)(=O)CC)NC(=O)C(C)(C)C.CCCCCCCCCCCCCCCCOC(=O)C1=CC(=C(C=C1)Cl)NC(=O)C(C(=O)C)OC2=C(C=C(C=C2)S(=O)(=O)C)NC(=O)C(C)(C)C(C)(C)C.CCCCCCCCCCCCCCCCOC(=O)C1=CC(=C(C=C1)Cl)NC(=O)C(C(=O)C)OC2=C(C=C(C=C2)S(=O)(=O)CC)NC(=O)C3(CCCCC3)C.CCCCCCCCCCCCCCCCOC(=O)C1=CC(=C(C=C1)Cl)NC(=O)C(C(=O)C)OC2=C(C=C(C=C2)S(=O)(=O)CC)NC(=O)C34CC5CC(C3)CC(C5)C4.CCCCCCCCCCCCCCCCOC(=O)C1=CC(=C(C=C1)Cl)NC(=O)C(C(=O)C)OC2=C(C=C(C=C2)S(=O)(=O)CC)NC(=O)C(C)(C)CC

DOS

IR

Vibrations