Geometry & MOs

Info

ID:

328403

PubChem CID:

126706005

Reduced:

N3S3O9C35H53 (1)

Stoich.:

A3B3C9D35E53 (1)

Weight, g/mol:

753.278744

ΔHf, kcal/mol:

-370.73

Dipole, Da:

4.44

IP(EA), eV:

 -9.28(-1.54)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]-N-[[(4S)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]hept-5-enamide

Drug info:

PubChemData

Smile

CCN[C@@H]1CN(S(=O)(=O)C2=C1C=C(S2)S(=O)(=O)NC(=O)CCC/C=C\C[C@H]3[C@H](C[C@H]([C@@H]3CC[C@H](CCC4=CC=CC=C4)O)O)O)CCCOC

DOS

IR

Vibrations