[5-[(9aR)-9-[(2S)-1-[(2S,3R)-2-[[(2S)-5-azanyl-2-(hexadecanoylamino)-4,5-bis(oxidanyl)pentanoyl]amino]-3-oxidanyl-butanoyl]-4-oxidanyl-pyrrolidin-2-yl]carbonyl-9a-[(2S,3R)-2-azanyl-3-oxidanyl-butanoyl]-3-(2-azanyl-2-oxidanylidene-ethyl)-7-methyl-3,8,9-tris(oxidanyl)-1,5-bis(oxidanylidene)-4,7-dihydro-2H-pyrrolo[1,2-a][1,4]diazepin-8-yl]-2-oxidanyl-phenyl] hydrogen sulfate

Systemtic Name: [5-[(9aR)-9-[(2S)-1-[(2S,3R)-2-[[(2S)-5-azanyl-2-(hexadecanoylamino)-4,5-bis(oxidanyl)pentanoyl]amino]-3-oxidanyl-butanoyl]-4-oxidanyl-pyrrolidin-2-yl]carbonyl-9a-[(2S,3R)-2-azanyl-3-oxidanyl-butanoyl]-3-(2-azanyl-2-oxidanylidene-ethyl)-7-methyl-3,8,9-tris(oxidanyl)-1,5-bis(oxidanylidene)-4,7-dihydro-2H-pyrrolo[1,2-a][1,4]diazepin-8-yl]-2-oxidanyl-phenyl] hydrogen sulfate Openeye Name: [5-[(9aR)-9-[(2S)-1-[(2S,3R)-2-[[(2S)-5-amino-2-(hexadecanoylamino)-4,5-dihydroxy-pentanoyl]amino]-3-hydroxy-butanoyl]-4-hydroxy-pyrrolidine-2-carbonyl]-9a-[(2S,3R)-2-amino-3-hydroxy-butanoyl]-3-(2-amino-2-oxo-ethyl)-3,8,9-trihydroxy-7-methyl-1,5-dioxo-4,7-dihydro-2H-pyrrolo[1,2-a][1,4]diazepin-8-yl]-2-hydroxy-phenyl] hydrogen sulfate CAS Name: sulfuric acid [5-[(9aR)-9-[[(2S)-1-[(2S,3R)-2-[[(2S)-5-amino-4,5-dihydroxy-1-oxo-2-(1-oxohexadecylamino)pentyl]amino]-3-hydroxy-1-oxobutyl]-4-hydroxy-2-pyrrolidinyl]-oxomethyl]-9a-[(2S,3R)-2-amino-3-hydroxy-1-oxobutyl]-3-(2-amino-2-oxoethyl)-3,8,9-trihydroxy-7-methyl-1,5-dioxo-4,7-dihydro-2H-pyrrolo[1,2-a][1,4]diazepin-8-yl]-2-hydroxyphenyl] ester IUPAC Name: [5-[(9aR)-9-[(2S)-1-[(2S,3R)-2-[[(2S)-5-amino-2-(hexadecanoylamino)-4,5-dihydroxypentanoyl]amino]-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]-9a-[(2S,3R)-2-amino-3-hydroxybutanoyl]-3-(2-amino-2-oxoethyl)-3,8,9-trihydroxy-7-methyl-1,5-dioxo-4,7-dihydro-2H-pyrrolo[1,2-a][1,4]diazepin-8-yl]-2-hydroxyphenyl] hydrogen sulfate Traditional Name: sulfuric acid [5-[(9aR)-9-[(2S)-1-[(2S,3R)-2-[[(2S)-5-amino-4,5-dihydroxy-2-palmitamido-pentanoyl]amino]-3-hydroxy-butanoyl]-4-hydroxy-prolyl]-9a-[(2S,3R)-2-amino-3-hydroxy-butanoyl]-3-(2-amino-2-keto-ethyl)-3,8,9-trihydroxy-1,5-diketo-7-methyl-4,7-dihydro-2H-pyrrolo[1,2-a][1,4]diazepin-8-yl]-2-hydroxy-phenyl] ester Formula: C51H82N8O21S MolecularWeight: 1175.30278

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCC(=O)NC(CC(C(N)O)O)C(=O)NC(C(C)O)C(=O)N1CC(CC1C(=O)C2(C(C(N3C2(C(=O)NC(CC3=O)(CC(=O)N)O)C(=O)C(C(C)O)N)C)(C4=CC(=C(C=C4)O)OS(=O)(=O)O)O)O)O

Isomeric SMILES

CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(C(N)O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CC(C[C@H]1C(=O)C2([C@]3(C(=O)NC(CC(=O)N3C(C2(C4=CC(=C(C=C4)O)OS(=O)(=O)O)O)C)(CC(=O)N)O)C(=O)[C@H]([C@@H](C)O)N)O)O

InChI

InChI=1S/C51H82N8O21S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-38(66)55-32(23-35(64)44(54)70)45(71)56-41(28(3)61)46(72)58-26-31(62)22-33(58)42(68)51(76)49(43(69)40(53)27(2)60)47(73)57-48(74,24-37(52)65)25-39(67)59(49)29(4)50(51,75)30-19-20-34(63)36(21-30)80-81(77,78)79/h19-21,27-29,31-33,35,40-41,44,60-64,70,74-76H,5-18,22-26,53-54H2,1-4H3,(H2,52,65)(H,55,66)(H,56,71)(H,57,73)(H,77,78,79)/t27-,28-,29?,31?,32+,33+,35?,40+,41+,44?,48?,49-,50?,51?/m1/s1