(3S)-4-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-4-[(2S,4'S,4aR,5R,5'S,6'S,7R,8S,8aS)-5'-acetamido-7-(hydroxymethyl)-4',8-bis(oxidanyl)-3-oxidanylidene-6'-[(1R,2R)-1,2,3-tris(oxidanyl)propyl]spiro[5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine-2,2'-oxane]-5-yl]oxy-3-acetamido-6-(hydroxymethyl)-5-oxidanyl-oxan-2-yl]oxy-1-[[(2S)-1-[(2S)-2-[[(2S)-1-azanyl-1-oxidanylidene-propan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-[bis(azanyl)methylideneamino]-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-butan-2-yl]amino]-3-[[(2S)-1

Systemtic Name: (3S)-4-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-4-[(2S,4'S,4aR,5R,5'S,6'S,7R,8S,8aS)-5'-acetamido-7-(hydroxymethyl)-4',8-bis(oxidanyl)-3-oxidanylidene-6'-[(1R,2R)-1,2,3-tris(oxidanyl)propyl]spiro[5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine-2,2'-oxane]-5-yl]oxy-3-acetamido-6-(hydroxymethyl)-5-oxidanyl-oxan-2-yl]oxy-1-[[(2S)-1-[(2S)-2-[[(2S)-1-azanyl-1-oxidanylidene-propan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-[bis(azanyl)methylideneamino]-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-butan-2-yl]amino]-3-[[(2S)-1 Openeye Name: (3S)-4-[[(1S,2R)-2-[(2S,3R,4R,5R,6R)-4-[(2S,4'S,4aR,5R,5'S,6'S,7R,8S,8aS)-5'-acetamido-4',8-dihydroxy-7-(hydroxymethyl)-3-oxo-6'-[(1R,2R)-1,2,3-trihydroxypropyl]spiro[5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine-2,2'-tetrahydropyran]-5-yl]oxy-3-acetamido-5-hydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1-[[(1S)-1-[(2S)-2-[[(1S)-2-amino-1-methyl-2-oxo-ethyl]carbamoyl]pyrrolidine-1-carbonyl]-4-guanidino-butyl]carbamoyl]propyl]amino]-3-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-4-oxo CAS Name: (3S)-4-[[(2S,3R)-3-[[(2S,3R,4R,5R,6R)-4-[[(2S,4'S,4aR,5R,5'S,6'S,7R,8S,8aS)-5'-acetamido-4',8-dihydroxy-7-(hydroxymethyl)-3-oxo-6'-[(1R,2R)-1,2,3-trihydroxypropyl]-5-spiro[5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-2,2'-oxane]yl]oxy]-3-acetamido-5-hydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-1-[[(2S)-1-[(2S)-2-[[[(2S)-1-amino-1-oxopropan-2-yl]amino]-oxomethyl]-1-pyrrolidinyl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-[[[(2S)-1-[(2S)-2-amino-1-oxopropyl]-2-pyrrolidinyl]-ox IUPAC Name: (3S)-4-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-4-[(2S,4'S,4aR,5R,5'S,6'S,7R,8S,8aS)-5'-acetamido-4',8-dihydroxy-7-(hydroxymethyl)-3-oxo-6'-[(1R,2R)-1,2,3-trihydroxypropyl]spiro[5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine-2,2'-oxane]-5-yl]oxy-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-[[(2S)-1-[(2S)-2-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-4-ox Traditional Name: (3S)-4-[[(1S,2R)-2-[(2S,3R,4R,5R,6R)-4-[(2S,4'S,4aR,5R,5'S,6'S,7R,8S,8aS)-5'-acetamido-4',8-dihydroxy-3-keto-7-methylol-6'-[(1R,2R)-1,2,3-trihydroxypropyl]spiro[5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-2,2'-tetrahydropyran]-5-yl]oxy-3-acetamido-5-hydroxy-6-methylol-tetrahydropyran-2-yl]oxy-1-[[(1S)-1-[(2S)-2-[[(1S)-2-amino-2-keto-1-methyl-ethyl]carbamoyl]pyrrolidine-1-carbonyl]-4-guanidino-butyl]carbamoyl]propyl]amino]-3-[[(2S)-1-[(2S)-2-aminopropanoyl]prolyl]amino]-4-keto-butyric acid Formula: C55H89N13O27 MolecularWeight: 1364.36606

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NC(C)C(=O)N)NC(=O)C(CC(=O)O)NC(=O)C2CCCN2C(=O)C(C)N)OC3C(C(C(C(O3)CO)O)OC4C5C(C(C(O4)CO)O)OC6(CC(C(C(O6)C(C(CO)O)O)NC(=O)C)O)C(=O)O5)NC(=O)C

Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)N)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@H]5[C@H]([C@H]([C@H](O4)CO)O)O[C@@]6(C[C@@H]([C@@H]([C@H](O6)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O5)NC(=O)C

InChI

InChI=1S/C55H89N13O27/c1-20(56)49(86)67-13-7-11-28(67)47(84)65-26(15-33(76)77)45(82)66-34(48(85)64-25(9-6-12-60-54(58)59)50(87)68-14-8-10-27(68)46(83)61-21(2)44(57)81)22(3)89-51-36(63-24(5)73)40(38(79)31(18-70)90-51)92-52-43-42(39(80)32(19-71)91-52)95-55(53(88)93-43)16-29(74)35(62-23(4)72)41(94-55)37(78)30(75)17-69/h20-22,25-32,34-43,51-52,69-71,74-75,78-80H,6-19,56H2,1-5H3,(H2,57,81)(H,61,83)(H,62,72)(H,63,73)(H,64,85)(H,65,84)(H,66,82)(H,76,77)(H4,58,59,60)/t20-,21-,22+,25-,26-,27-,28-,29-,30+,31+,32+,34-,35-,36+,37+,38-,39-,40+,41-,42-,43+,51-,52-,55-/m0/s1