(3S,6S,9R,12S)-3,12-dimethyl-6-propan-2-yl-9-(sulfanylmethyl)-16-[(E)-5-sulfanylpent-2-enyl]-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone

Systemtic Name: (3S,6S,9R,12S)-3,12-dimethyl-6-propan-2-yl-9-(sulfanylmethyl)-16-[(E)-5-sulfanylpent-2-enyl]-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone Openeye Name: (3S,6S,9R,12S)-6-isopropyl-3,12-dimethyl-9-(sulfanylmethyl)-16-[(E)-5-sulfanylpent-2-enyl]-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone CAS Name: (3S,6S,9R,12S)-9-(mercaptomethyl)-16-[(E)-5-mercaptopent-2-enyl]-3,12-dimethyl-6-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone IUPAC Name: (3S,6S,9R,12S)-3,12-dimethyl-6-propan-2-yl-9-(sulfanylmethyl)-16-[(E)-5-sulfanylpent-2-enyl]-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone Traditional Name: (3S,6S,9R,12S)-6-isopropyl-9-(mercaptomethyl)-16-[(E)-5-mercaptopent-2-enyl]-3,12-dimethyl-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone Formula: C22H36N4O6S2 MolecularWeight: 516.67444

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Descriptors Computed from Structure

Canonical SMILES:

CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)OC(CC(=O)N1)CC=CCCS)C)C(C)C)CS

Isomeric SMILES

C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)OC(CC(=O)N1)C/C=C/CCS)C)C(C)C)CS

InChI

InChI=1S/C22H36N4O6S2/c1-12(2)18-21(30)24-14(4)22(31)32-15(8-6-5-7-9-33)10-17(27)23-13(3)19(28)25-16(11-34)20(29)26-18/h5-6,12-16,18,33-34H,7-11H2,1-4H3,(H,23,27)(H,24,30)(H,25,28)(H,26,29)/b6-5+/t13-,14-,15?,16-,18-/m0/s1