(2E,4E,6E,10E,16E,18E,20E,22E,24E,26Z,34E,42E,48E)-56-[[azanyl-(2,2-dimethylpropanoylamino)methylidene]amino]-2,12,14,29-tetramethyl-13,15,31,33,37,39,41,45,47,51,53-undecakis(oxidanyl)-30-oxidanylidene-28-sulfooxy-hexapentaconta-2,4,6,10,16,18,20,22,24,26,34,42,48-tridecaenoic acid

Systemtic Name: (2E,4E,6E,10E,16E,18E,20E,22E,24E,26Z,34E,42E,48E)-56-[[azanyl-(2,2-dimethylpropanoylamino)methylidene]amino]-2,12,14,29-tetramethyl-13,15,31,33,37,39,41,45,47,51,53-undecakis(oxidanyl)-30-oxidanylidene-28-sulfooxy-hexapentaconta-2,4,6,10,16,18,20,22,24,26,34,42,48-tridecaenoic acid Openeye Name: (2E,4E,6E,10E,16E,18E,20E,22E,24E,26Z,34E,42E,48E)-56-[[amino-(2,2-dimethylpropanoylamino)methylene]amino]-13,15,31,33,37,39,41,45,47,51,53-undecahydroxy-2,12,14,29-tetramethyl-30-oxo-28-sulfooxy-hexapentaconta-2,4,6,10,16,18,20,22,24,26,34,42,48-tridecaenoic acid CAS Name: (2E,4E,6E,10E,16E,18E,20E,22E,24E,26Z,34E,42E,48E)-56-[[amino-[(2,2-dimethyl-1-oxopropyl)amino]methylidene]amino]-13,15,31,33,37,39,41,45,47,51,53-undecahydroxy-2,12,14,29-tetramethyl-30-oxo-28-sulfooxyhexapentaconta-2,4,6,10,16,18,20,22,24,26,34,42,48-tridecaenoic acid IUPAC Name: (2E,4E,6E,10E,16E,18E,20E,22E,24E,26Z,34E,42E,48E)-56-[[amino-(2,2-dimethylpropanoylamino)methylidene]amino]-13,15,31,33,37,39,41,45,47,51,53-undecahydroxy-2,12,14,29-tetramethyl-30-oxo-28-sulfooxyhexapentaconta-2,4,6,10,16,18,20,22,24,26,34,42,48-tridecaenoic acid Traditional Name: (2E,4E,6E,10E,16E,18E,20E,22E,24E,26Z,34E,42E,48E)-56-[[amino-(pivaloylamino)methylene]amino]-13,15,31,33,37,39,41,45,47,51,53-undecahydroxy-30-keto-2,12,14,29-tetramethyl-28-sulfoxy-hexapentaconta-2,4,6,10,16,18,20,22,24,26,34,42,48-tridecaenoic acid Formula: C66H103N3O19S MolecularWeight: 1274.59772

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Descriptors Computed from Structure

Canonical SMILES:

CC(C=CCCC=CC=CC=C(C)C(=O)O)C(C(C)C(C=CC=CC=CC=CC=CC=CC(C(C)C(=O)C(CC(C=CCC(CC(CC(C=CCC(CC(C=CCC(CC(CCCN=C(N)NC(=O)C(C)(C)C)O)O)O)O)O)O)O)O)O)OS(=O)(=O)O)O)O

Isomeric SMILES

CC(/C=C/CC/C=C/C=C/C=C(\C)/C(=O)O)C(C(C)C(/C=C/C=C/C=C/C=C/C=C/C=C\C(C(C)C(=O)C(CC(/C=C/CC(CC(CC(/C=C/CC(CC(/C=C/CC(CC(CCCN=C(N)NC(=O)C(C)(C)C)O)O)O)O)O)O)O)O)O)OS(=O)(=O)O)O)O

InChI

InChI=1S/C66H103N3O19S/c1-46(29-21-17-13-12-14-18-22-30-47(2)63(82)83)61(80)48(3)58(78)38-23-19-15-10-8-9-11-16-20-24-39-60(88-89(85,86)87)49(4)62(81)59(79)45-56(76)36-27-35-54(74)44-57(77)43-53(73)34-26-33-51(71)41-50(70)31-25-32-52(72)42-55(75)37-28-40-68-65(67)69-64(84)66(5,6)7/h8-12,14-16,18-27,29-31,34,36,38-39,46,48-61,70-80H,13,17,28,32-33,35,37,40-45H2,1-7H3,(H,82,83)(H,85,86,87)(H3,67,68,69,84)/b10-8+,11-9+,14-12+,19-15+,20-16+,22-18+,29-21+,31-25+,34-26+,36-27+,38-23+,39-24-,47-30+