2-[[(2S,3R,4R,5R)-5-(aminomethyl)-4-oxidanyl-3-sulfooxy-oxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-1,4-dimethyl-6-[(Z)-3-(3-methyl-5-oxidanyl-5-oxidanylidene-pentanoyl)oxytetradec-5-enoyl]oxy-3-oxidanylidene-1,4-diazepane-5-carboxylic acid

Systemtic Name: 2-[[(2S,3R,4R,5R)-5-(aminomethyl)-4-oxidanyl-3-sulfooxy-oxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-1,4-dimethyl-6-[(Z)-3-(3-methyl-5-oxidanyl-5-oxidanylidene-pentanoyl)oxytetradec-5-enoyl]oxy-3-oxidanylidene-1,4-diazepane-5-carboxylic acid Openeye Name: 2-[[(2S,3R,4R,5R)-5-(aminomethyl)-4-hydroxy-3-sulfooxy-tetrahydrofuran-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl]-6-[(Z)-3-(5-hydroxy-3-methyl-5-oxo-pentanoyl)oxytetradec-5-enoyl]oxy-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid CAS Name: 2-[[(2S,3R,4R,5R)-5-(aminomethyl)-4-hydroxy-3-sulfooxy-2-oxolanyl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methyl]-6-[(Z)-3-(5-hydroxy-3-methyl-1,5-dioxopentoxy)-1-oxotetradec-5-enoxy]-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid IUPAC Name: 2-[[(2S,3R,4R,5R)-5-(aminomethyl)-4-hydroxy-3-sulfooxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-6-[(Z)-3-(5-hydroxy-3-methyl-5-oxopentanoyl)oxytetradec-5-enoyl]oxy-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid Traditional Name: 2-[[(2S,3R,4R,5R)-5-(aminomethyl)-4-hydroxy-3-sulfoxy-tetrahydrofuran-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-diketopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl]-6-[(Z)-3-(5-hydroxy-5-keto-3-methyl-pentanoyl)oxytetradec-5-enoyl]oxy-3-keto-1,4-dimethyl-1,4-diazepane-5-carboxylic acid Formula: C42H65N5O21S MolecularWeight: 1008.0514

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCC=CCC(CC(=O)OC1CN(C(C(=O)N(C1C(=O)O)C)C(C2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)OC4C(C(C(O4)CN)O)OS(=O)(=O)O)C)OC(=O)CC(C)CC(=O)O

Isomeric SMILES

CCCCCCCC/C=C\CC(CC(=O)OC1CN(C(C(=O)N(C1C(=O)O)C)C([C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)O[C@H]4[C@@H]([C@@H]([C@H](O4)CN)O)OS(=O)(=O)O)C)OC(=O)CC(C)CC(=O)O

InChI

InChI=1S/C42H65N5O21S/c1-5-6-7-8-9-10-11-12-13-14-23(63-28(51)18-22(2)17-27(49)50)19-29(52)64-25-21-45(3)31(38(56)46(4)30(25)40(57)58)35(67-41-37(68-69(60,61)62)32(53)24(20-43)65-41)36-33(54)34(55)39(66-36)47-16-15-26(48)44-42(47)59/h12-13,15-16,22-25,30-37,39,41,53-55H,5-11,14,17-21,43H2,1-4H3,(H,49,50)(H,57,58)(H,44,48,59)(H,60,61,62)/b13-12-/t22?,23?,24-,25?,30?,31?,32-,33+,34-,35?,36+,37-,39-,41+/m1/s1