(2R,4S,5R,6R)-2-[[(2R,3R,4R,5R)-5-acetamido-4-[(2S,3R,4R,5R,6R)-3-acetamido-4-[(2R,3R,4S,5S,6R)-4-[(2R,4S,5R,6R)-2-carboxy-4,5-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methoxy]-6-[(1R,2R)-2-[(2R,4S,5R,6R)-2-carboxy-6-[(1R,2R)-2-[(2R,4S,5R,6R)-2-carboxy-4,5-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-4,5-dihydroxyoxan-2-yl]oxy-1,3-dihydroxypropyl]-4,5-dihydroxyoxane-2-carboxylic acid

C58H94N2O48 — CID 135563668

About (2R,4S,5R,6R)-2-[[(2R,3R,4R,5R)-5-acetamido-4-[(2S,3R,4R,5R,6R)-3-acetamido-4-[(2R,3R,4S,5S,6R)-4-[(2R,4S,5R,6R)-2-carboxy-4,5-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methoxy]-6-[(1R,2R)-2-[(2R,4S,5R,6R)-2-carboxy-6-[(1R,2R)-2-[(2R,4S,5R,6R)-2-carboxy-4,5-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-4,5-dihydroxyoxan-2-yl]oxy-1,3-dihydroxypropyl]-4,5-dihydroxyoxane-2-carboxylic acid

(2R,4S,5R,6R)-2-[[(2R,3R,4R,5R)-5-acetamido-4-[(2S,3R,4R,5R,6R)-3-acetamido-4-[(2R,3R,4S,5S,6R)-4-[(2R,4S,5R,6R)-2-carboxy-4,5-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methoxy]-6-[(1R,2R)-2-[(2R,4S,5R,6R)-2-carboxy-6-[(1R,2R)-2-[(2R,4S,5R,6R)-2-carboxy-4,5-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-4,5-dihydroxyoxan-2-yl]oxy-1,3-dihydroxypropyl]-4,5-dihydroxyoxane-2-carboxylic acid (PubChem CID 135563668) has the molecular formula C58H94N2O48 and a molecular weight of 1587.36 g/mol. Its IUPAC name is (2R,4S,5R,6R)-2-[[(2R,3R,4R,5R)-5-acetamido-4-[(2S,3R,4R,5R,6R)-3-acetamido-4-[(2R,3R,4S,5S,6R)-4-[(2R,4S,5R,6R)-2-carboxy-4,5-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methoxy]-6-[(1R,2R)-2-[(2R,4S,5R,6R)-2-carboxy-6-[(1R,2R)-2-[(2R,4S,5R,6R)-2-carboxy-4,5-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-4,5-dihydroxyoxan-2-yl]oxy-1,3-dihydroxypropyl]-4,5-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4S,5R,6R)-2-[[(2R,3R,4R,5R)-5-acetamido-4-[(2S,3R,4R,5R,6R)-3-acetamido-4-[(2R,3R,4S,5S,6R)-4-[(2R,4S,5R,6R)-2-carboxy-4,5-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methoxy]-6-[(1R,2R)-2-[(2R,4S,5R,6R)-2-carboxy-6-[(1R,2R)-2-[(2R,4S,5R,6R)-2-carboxy-4,5-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-4,5-dihydroxyoxan-2-yl]oxy-1,3-dihydroxypropyl]-4,5-dihydroxyoxane-2-carboxylic acid
• PubChem CID: 135563668
• Molecular Formula: C58H94N2O48
• Molecular Weight: 1587.36 g/mol
• Exact Mass: 1586.50
• IUPAC Name: (2R,4S,5R,6R)-2-[[(2R,3R,4R,5R)-5-acetamido-4-[(2S,3R,4R,5R,6R)-3-acetamido-4-[(2R,3R,4S,5S,6R)-4-[(2R,4S,5R,6R)-2-carboxy-4,5-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methoxy]-6-[(1R,2R)-2-[(2R,4S,5R,6R)-2-carboxy-6-[(1R,2R)-2-[(2R,4S,5R,6R)-2-carboxy-4,5-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-4,5-dihydroxyoxan-2-yl]oxy-1,3-dihydroxypropyl]-4,5-dihydroxyoxane-2-carboxylic acid
• SMILES: CC(=O)N[C@H]1[C@@H](O[C@H]2[C@@H](O)[C@@H](CO[C@]3(C(=O)O)C[C@H](O)[C@@H](O)[C@H](C(O)[C@@H](CO)O[C@]4(C(=O)O)C[C@H](O)[C@@H](O)[C@H]([C@H](O)[C@@H](CO)O[C@]5(C(=O)O)C[C@H](O)[C@@H](O)[C@H]([C@H](O)[C@H](O)CO)O5)O4)O3)OC(O)[C@@H]2NC(C)=O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@]2(C(=O)O)C[C@H](O)[C@@H](O)[C@H]([C@H](O)[C@H](O)CO)O2)[C@H]1O
• InChI: InChI=1S/C58H94N2O48/c1-14(67)59-27-41(100-49-28(60-15(2)68)42(35(81)22(9-63)98-49)101-50-40(86)47(36(82)23(10-64)99-50)108-58(54(94)95)6-19(72)30(76)44(106-58)34(80)21(74)8-62)39(85)26(97-48(27)87)13-96-55(51(88)89)3-16(69)31(77)45(104-55)37(83)24(11-65)103-57(53(92)93)5-18(71)32(78)46(107-57)38(84)25(12-66)102-56(52(90)91)4-17(70)29(75)43(105-56)33(79)20(73)7-61/h16-50,61-66,69-87H,3-13H2,1-2H3,(H,59,67)(H,60,68)(H,88,89)(H,90,91)(H,92,93)(H,94,95)/t16-,17-,18-,19-,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35-,36-,37?,38+,39-,40+,41+,42+,43+,44+,45+,46+,47-,48?,49+,50-,55+,56+,57+,58-/m0/s1
• InChIKey: RHAUXUFETBUSMM-JOSANXASSA-N
• XLogP: -19.17
• TPSA: 833.14 Ų
• H-Bond Donors: 31
• H-Bond Acceptors: 44
• Rotatable Bonds: 33
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1587.36
LogP ≤ 5	-19.17
H-Bond Donors ≤ 5	31
H-Bond Acceptors ≤ 10	44

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R,6R)-2-[[(2R,3R,4R,5R)-5-acetamido-4-[(2S,3R,4R,5R,6R)-3-acetamido-4-[(2R,3R,4S,5S,6R)-4-[(2R,4S,5R,6R)-2-carboxy-4,5-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methoxy]-6-[(1R,2R)-2-[(2R,4S,5R,6R)-2-carboxy-6-[(1R,2R)-2-[(2R,4S,5R,6R)-2-carboxy-4,5-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-4,5-dihydroxyoxan-2-yl]oxy-1,3-dihydroxypropyl]-4,5-dihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2R,4S,5R,6R)-2-[[(2R,3R,4R,5R)-5-acetamido-4-[(2S,3R,4R,5R,6R)-3-acetamido-4-[(2R,3R,4S,5S,6R)-4-[(2R,4S,5R,6R)-2-carboxy-4,5-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methoxy]-6-[(1R,2R)-2-[(2R,4S,5R,6R)-2-carboxy-6-[(1R,2R)-2-[(2R,4S,5R,6R)-2-carboxy-4,5-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-4,5-dihydroxyoxan-2-yl]oxy-1,3-dihydroxypropyl]-4,5-dihydroxyoxane-2-carboxylic acid (CID 135563668) is (2R,4S,5R,6R)-2-[[(2R,3R,4R,5R)-5-acetamido-4-[(2S,3R,4R,5R,6R)-3-acetamido-4-[(2R,3R,4S,5S,6R)-4-[(2R,4S,5R,6R)-2-carboxy-4,5-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methoxy]-6-[(1R,2R)-2-[(2R,4S,5R,6R)-2-carboxy-6-[(1R,2R)-2-[(2R,4S,5R,6R)-2-carboxy-4,5-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-4,5-dihydroxyoxan-2-yl]oxy-1,3-dihydroxypropyl]-4,5-dihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2R,4S,5R,6R)-2-[[(2R,3R,4R,5R)-5-acetamido-4-[(2S,3R,4R,5R,6R)-3-acetamido-4-[(2R,3R,4S,5S,6R)-4-[(2R,4S,5R,6R)-2-carboxy-4,5-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methoxy]-6-[(1R,2R)-2-[(2R,4S,5R,6R)-2-carboxy-6-[(1R,2R)-2-[(2R,4S,5R,6R)-2-carboxy-4,5-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-4,5-dihydroxyoxan-2-yl]oxy-1,3-dihydroxypropyl]-4,5-dihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2R,4S,5R,6R)-2-[[(2R,3R,4R,5R)-5-acetamido-4-[(2S,3R,4R,5R,6R)-3-acetamido-4-[(2R,3R,4S,5S,6R)-4-[(2R,4S,5R,6R)-2-carboxy-4,5-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methoxy]-6-[(1R,2R)-2-[(2R,4S,5R,6R)-2-carboxy-6-[(1R,2R)-2-[(2R,4S,5R,6R)-2-carboxy-4,5-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-4,5-dihydroxyoxan-2-yl]oxy-1,3-dihydroxypropyl]-4,5-dihydroxyoxane-2-carboxylic acid is CC(=O)N[C@H]1[C@@H](O[C@H]2[C@@H](O)[C@@H](CO[C@]3(C(=O)O)C[C@H](O)[C@@H](O)[C@H](C(O)[C@@H](CO)O[C@]4(C(=O)O)C[C@H](O)[C@@H](O)[C@H]([C@H](O)[C@@H](CO)O[C@]5(C(=O)O)C[C@H](O)[C@@H](O)[C@H]([C@H](O)[C@H](O)CO)O5)O4)O3)OC(O)[C@@H]2NC(C)=O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@]2(C(=O)O)C[C@H](O)[C@@H](O)[C@H]([C@H](O)[C@H](O)CO)O2)[C@H]1O.

What is the InChIKey of (2R,4S,5R,6R)-2-[[(2R,3R,4R,5R)-5-acetamido-4-[(2S,3R,4R,5R,6R)-3-acetamido-4-[(2R,3R,4S,5S,6R)-4-[(2R,4S,5R,6R)-2-carboxy-4,5-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methoxy]-6-[(1R,2R)-2-[(2R,4S,5R,6R)-2-carboxy-6-[(1R,2R)-2-[(2R,4S,5R,6R)-2-carboxy-4,5-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-4,5-dihydroxyoxan-2-yl]oxy-1,3-dihydroxypropyl]-4,5-dihydroxyoxane-2-carboxylic acid?

The InChIKey is RHAUXUFETBUSMM-JOSANXASSA-N. The full InChI is InChI=1S/C58H94N2O48/c1-14(67)59-27-41(100-49-28(60-15(2)68)42(35(81)22(9-63)98-49)101-50-40(86)47(36(82)23(10-64)99-50)108-58(54(94)95)6-19(72)30(76)44(106-58)34(80)21(74)8-62)39(85)26(97-48(27)87)13-96-55(51(88)89)3-16(69)31(77)45(104-55)37(83)24(11-65)103-57(53(92)93)5-18(71)32(78)46(107-57)38(84)25(12-66)102-56(52(90)91)4-17(70)29(75)43(105-56)33(79)20(73)7-61/h16-50,61-66,69-87H,3-13H2,1-2H3,(H,59,67)(H,60,68)(H,88,89)(H,90,91)(H,92,93)(H,94,95)/t16-,17-,18-,19-,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35-,36-,37?,38+,39-,40+,41+,42+,43+,44+,45+,46+,47-,48?,49+,50-,55+,56+,57+,58-/m0/s1.

What are the key properties of (2R,4S,5R,6R)-2-[[(2R,3R,4R,5R)-5-acetamido-4-[(2S,3R,4R,5R,6R)-3-acetamido-4-[(2R,3R,4S,5S,6R)-4-[(2R,4S,5R,6R)-2-carboxy-4,5-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methoxy]-6-[(1R,2R)-2-[(2R,4S,5R,6R)-2-carboxy-6-[(1R,2R)-2-[(2R,4S,5R,6R)-2-carboxy-4,5-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-4,5-dihydroxyoxan-2-yl]oxy-1,3-dihydroxypropyl]-4,5-dihydroxyoxane-2-carboxylic acid?

(2R,4S,5R,6R)-2-[[(2R,3R,4R,5R)-5-acetamido-4-[(2S,3R,4R,5R,6R)-3-acetamido-4-[(2R,3R,4S,5S,6R)-4-[(2R,4S,5R,6R)-2-carboxy-4,5-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methoxy]-6-[(1R,2R)-2-[(2R,4S,5R,6R)-2-carboxy-6-[(1R,2R)-2-[(2R,4S,5R,6R)-2-carboxy-4,5-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-4,5-dihydroxyoxan-2-yl]oxy-1,3-dihydroxypropyl]-4,5-dihydroxyoxane-2-carboxylic acid has a molecular weight of 1587.36 g/mol, XLogP of -19.17, 33 rotatable bonds, 31 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5R,6R)-2-[[(2R,3R,4R,5R)-5-acetamido-4-[(2S,3R,4R,5R,6R)-3-acetamido-4-[(2R,3R,4S,5S,6R)-4-[(2R,4S,5R,6R)-2-carboxy-4,5-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methoxy]-6-[(1R,2R)-2-[(2R,4S,5R,6R)-2-carboxy-6-[(1R,2R)-2-[(2R,4S,5R,6R)-2-carboxy-4,5-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-4,5-dihydroxyoxan-2-yl]oxy-1,3-dihydroxypropyl]-4,5-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 135563668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).