(1S,3S,7S,10R,11S,12S,16R)-3-[2-(aminomethyl)-1,3-benzothiazol-5-yl]-8,8,12,16-tetramethyl-7,11-bis(oxidanyl)-10-prop-2-ynyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

Systemtic Name: (1S,3S,7S,10R,11S,12S,16R)-3-[2-(aminomethyl)-1,3-benzothiazol-5-yl]-8,8,12,16-tetramethyl-7,11-bis(oxidanyl)-10-prop-2-ynyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione Openeye Name: (1S,3S,7S,10R,11S,12S,16R)-3-[2-(aminomethyl)-1,3-benzothiazol-5-yl]-7,11-dihydroxy-8,8,12,16-tetramethyl-10-prop-2-ynyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione CAS Name: (1S,3S,7S,10R,11S,12S,16R)-3-[2-(aminomethyl)-1,3-benzothiazol-5-yl]-7,11-dihydroxy-8,8,12,16-tetramethyl-10-prop-2-ynyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione IUPAC Name: (1S,3S,7S,10R,11S,12S,16R)-3-[2-(aminomethyl)-1,3-benzothiazol-5-yl]-7,11-dihydroxy-8,8,12,16-tetramethyl-10-prop-2-ynyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione Traditional Name: (1S,3S,7S,10R,11S,12S,16R)-3-[2-(aminomethyl)-1,3-benzothiazol-5-yl]-7,11-dihydroxy-8,8,12,16-tetramethyl-10-propargyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-quinone Formula: C30H40N2O6S MolecularWeight: 556.7134

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCCC2(C(O2)CC(OC(=O)CC(C(C(=O)C(C1O)CC#C)(C)C)O)C3=CC4=C(C=C3)SC(=N4)CN)C

Isomeric SMILES

C[C@H]1CCC[C@@]2([C@@H](O2)C[C@H](OC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)CC#C)(C)C)O)C3=CC4=C(C=C3)SC(=N4)CN)C

InChI

InChI=1S/C30H40N2O6S/c1-6-8-19-27(35)17(2)9-7-12-30(5)24(38-30)14-21(37-26(34)15-23(33)29(3,4)28(19)36)18-10-11-22-20(13-18)32-25(16-31)39-22/h1,10-11,13,17,19,21,23-24,27,33,35H,7-9,12,14-16,31H2,2-5H3/t17-,19+,21-,23-,24-,27-,30+/m0/s1