5-[2-azanyl-1-(1,3-benzothiazol-6-ylsulfanyl)-6,6-dimethyl-4-oxidanyl-heptyl]-2-phenethyl-2,3-dihydropyran-6-one

Systemtic Name: 5-[2-azanyl-1-(1,3-benzothiazol-6-ylsulfanyl)-6,6-dimethyl-4-oxidanyl-heptyl]-2-phenethyl-2,3-dihydropyran-6-one Openeye Name: 5-[2-amino-1-(1,3-benzothiazol-6-ylsulfanyl)-4-hydroxy-6,6-dimethyl-heptyl]-2-phenethyl-2,3-dihydropyran-6-one CAS Name: 5-[2-amino-1-(1,3-benzothiazol-6-ylthio)-4-hydroxy-6,6-dimethylheptyl]-2-phenethyl-2,3-dihydropyran-6-one IUPAC Name: 5-[2-amino-1-(1,3-benzothiazol-6-ylsulfanyl)-4-hydroxy-6,6-dimethylheptyl]-2-phenethyl-2,3-dihydropyran-6-one Traditional Name: 5-[2-amino-1-(1,3-benzothiazol-6-ylthio)-4-hydroxy-6,6-dimethyl-heptyl]-2-phenethyl-2,3-dihydropyran-6-one Formula: C29H36N2O3S2 MolecularWeight: 524.73774

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)CC(CC(C(C1=CCC(OC1=O)CCC2=CC=CC=C2)SC3=CC4=C(C=C3)N=CS4)N)O

Isomeric SMILES

CC(C)(C)CC(CC(C(C1=CCC(OC1=O)CCC2=CC=CC=C2)SC3=CC4=C(C=C3)N=CS4)N)O

InChI

InChI=1S/C29H36N2O3S2/c1-29(2,3)17-20(32)15-24(30)27(36-22-12-14-25-26(16-22)35-18-31-25)23-13-11-21(34-28(23)33)10-9-19-7-5-4-6-8-19/h4-8,12-14,16,18,20-21,24,27,32H,9-11,15,17,30H2,1-3H3