2-[(4S,4aR,7R,8R,8aS)-8-(hydroxymethyl)-4a,8-dimethyl-7-oxidanyl-2-thiophen-3-yl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-1-(4-ethanoylpiperazin-1-yl)ethanone

Systemtic Name: 2-[(4S,4aR,7R,8R,8aS)-8-(hydroxymethyl)-4a,8-dimethyl-7-oxidanyl-2-thiophen-3-yl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-1-(4-ethanoylpiperazin-1-yl)ethanone Openeye Name: 2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-(3-thienyl)-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-1-(4-acetylpiperazin-1-yl)ethanone CAS Name: 2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-(3-thiophenyl)-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-1-(4-acetyl-1-piperazinyl)ethanone IUPAC Name: 2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-thiophen-3-yl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-1-(4-acetylpiperazin-1-yl)ethanone Traditional Name: 2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-4a,8-dimethyl-8-methylol-2-(3-thienyl)-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-1-(4-acetylpiperazino)ethanone Formula: C26H35N3O4S2 MolecularWeight: 517.7038

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)N1CCN(CC1)C(=O)CC2C3=C(CC4C2(CCC(C4(C)CO)O)C)SC(=N3)C5=CSC=C5

Isomeric SMILES

CC(=O)N1CCN(CC1)C(=O)C[C@@H]2C3=C(C[C@H]4[C@]2(CC[C@H]([C@@]4(C)CO)O)C)SC(=N3)C5=CSC=C5

InChI

InChI=1S/C26H35N3O4S2/c1-16(31)28-7-9-29(10-8-28)22(33)12-18-23-19(35-24(27-23)17-5-11-34-14-17)13-20-25(18,2)6-4-21(32)26(20,3)15-30/h5,11,14,18,20-21,30,32H,4,6-10,12-13,15H2,1-3H3/t18-,20+,21-,25+,26+/m1/s1