[(3S,6S,9S)-12-methyl-13-(3-oxidanylhexadecan-2-yl)-2,5,8,11-tetrakis(oxidanylidene)-9-propan-2-yl-6-[(1R)-1-sulfooxyethyl]-1-oxa-4,7,10-triazacyclotridec-3-yl]methyl ethanoate

Systemtic Name: [(3S,6S,9S)-12-methyl-13-(3-oxidanylhexadecan-2-yl)-2,5,8,11-tetrakis(oxidanylidene)-9-propan-2-yl-6-[(1R)-1-sulfooxyethyl]-1-oxa-4,7,10-triazacyclotridec-3-yl]methyl ethanoate Openeye Name: [(3S,6S,9S)-13-(2-hydroxy-1-methyl-pentadecyl)-9-isopropyl-12-methyl-2,5,8,11-tetraoxo-6-[(1R)-1-sulfooxyethyl]-1-oxa-4,7,10-triazacyclotridec-3-yl]methyl acetate CAS Name: acetic acid [(3S,6S,9S)-13-(3-hydroxyhexadecan-2-yl)-12-methyl-2,5,8,11-tetraoxo-9-propan-2-yl-6-[(1R)-1-sulfooxyethyl]-1-oxa-4,7,10-triazacyclotridec-3-yl]methyl ester IUPAC Name: [(3S,6S,9S)-13-(3-hydroxyhexadecan-2-yl)-12-methyl-2,5,8,11-tetraoxo-9-propan-2-yl-6-[(1R)-1-sulfooxyethyl]-1-oxa-4,7,10-triazacyclotridec-3-yl]methyl acetate Traditional Name: acetic acid [(3S,6S,9S)-13-(2-hydroxy-1-methyl-pentadecyl)-9-isopropyl-2,5,8,11-tetraketo-12-methyl-6-[(1R)-1-sulfoxyethyl]-1-oxa-4,7,10-triazacyclotridec-3-yl]methyl ester Formula: C34H61N3O12S MolecularWeight: 735.92604

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCC(C(C)C1C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O1)COC(=O)C)C(C)OS(=O)(=O)O)C(C)C)C)O

Isomeric SMILES

CCCCCCCCCCCCCC(C(C)C1C(C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O1)COC(=O)C)[C@@H](C)OS(=O)(=O)O)C(C)C)C)O

InChI

InChI=1S/C34H61N3O12S/c1-8-9-10-11-12-13-14-15-16-17-18-19-27(39)22(4)30-23(5)31(40)36-28(21(2)3)32(41)37-29(24(6)49-50(44,45)46)33(42)35-26(34(43)48-30)20-47-25(7)38/h21-24,26-30,39H,8-20H2,1-7H3,(H,35,42)(H,36,40)(H,37,41)(H,44,45,46)/t22?,23?,24-,26+,27?,28+,29+,30?/m1/s1