Geometry & MOs

Info

ID:

229589

PubChem CID:

87568098

Reduced:

S3N6O14C58H60 (1)

Stoich.:

A3B6C14D58E60 (1)

Weight, g/mol:

1160.332964

ΔHf, kcal/mol:

-363.87

Dipole, Da:

7.93

IP(EA), eV:

 -8.28(-0.89)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl 3-[4-[2-acetyloxy-3-(4-methylphenyl)sulfonyloxypropoxy]phenyl]-2-[[(2S)-2-[4-[[2-[[bis(4-methoxyphenyl)-phenylmethyl]sulfamoyl]-1,3-benzothiazol-6-yl]oxymethyl]triazol-1-yl]-3-methylbutanoyl]amino]propanoate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)OC[C@H](COC2=CC=C(C=C2)CC(C(=O)OC)NC(=O)[C@H](C(C)C)N3C=C(N=N3)COC4=CC5=C(C=C4)N=C(S5)S(=O)(=O)NC(C6=CC=CC=C6)(C7=CC=C(C=C7)OC)C8=CC=C(C=C8)OC)OC(=O)C

DOS

IR

Vibrations