(2S,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-6-[(1R,2R)-1,3-diacetyloxy-2-hydroxypropyl]-4-hydroxyoxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[(2R,3S,4R,5R,6S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxyoxane-2-carboxylic acid

C46H73N3O34 — CID 91847893

About (2S,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-6-[(1R,2R)-1,3-diacetyloxy-2-hydroxypropyl]-4-hydroxyoxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[(2R,3S,4R,5R,6S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxyoxane-2-carboxylic acid

(2S,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-6-[(1R,2R)-1,3-diacetyloxy-2-hydroxypropyl]-4-hydroxyoxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[(2R,3S,4R,5R,6S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxyoxane-2-carboxylic acid (PubChem CID 91847893) has the molecular formula C46H73N3O34 and a molecular weight of 1212.08 g/mol. Its IUPAC name is (2S,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-6-[(1R,2R)-1,3-diacetyloxy-2-hydroxypropyl]-4-hydroxyoxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[(2R,3S,4R,5R,6S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-6-[(1R,2R)-1,3-diacetyloxy-2-hydroxypropyl]-4-hydroxyoxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[(2R,3S,4R,5R,6S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxyoxane-2-carboxylic acid
• PubChem CID: 91847893
• Molecular Formula: C46H73N3O34
• Molecular Weight: 1212.08 g/mol
• Exact Mass: 1211.41
• IUPAC Name: (2S,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-6-[(1R,2R)-1,3-diacetyloxy-2-hydroxypropyl]-4-hydroxyoxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[(2R,3S,4R,5R,6S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxyoxane-2-carboxylic acid
• SMILES: CC(=O)N[C@@H]1[C@@H](O)C[C@](O[C@H](CO)[C@@H](O)[C@@H]2O[C@@](O[C@@H]3[C@@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)O[C@@H]4CO)O[C@H](CO)[C@@H]3O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)(C(=O)O)C[C@H](O)[C@H]2NC(C)=O)(C(=O)O)O[C@H]1C(OC(C)=O)[C@H](O)COC(C)=O
• InChI: InChI=1S/C46H73N3O34/c1-13(54)47-25-18(59)7-46(44(71)72,81-37(25)29(63)22(9-51)80-45(43(69)70)6-19(60)26(48-14(2)55)38(82-45)34(74-17(5)58)20(61)12-73-16(4)57)83-39-33(67)42(78-35-23(10-52)75-40(68)32(66)31(35)65)77-24(11-53)36(39)79-41-27(49-15(3)56)30(64)28(62)21(8-50)76-41/h18-42,50-53,59-68H,6-12H2,1-5H3,(H,47,54)(H,48,55)(H,49,56)(H,69,70)(H,71,72)/t18-,19-,20+,21+,22+,23+,24+,25+,26+,27+,28-,29+,30+,31+,32+,33+,34?,35+,36-,37+,38+,39+,40+,41-,42-,45+,46-/m0/s1
• InChIKey: RXSJACZOGWOLGY-LZOVDKCISA-N
• XLogP: -11.94
• TPSA: 580.79 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 32
• Rotatable Bonds: 24
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1212.08
LogP ≤ 5	-11.94
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	32

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-6-[(1R,2R)-1,3-diacetyloxy-2-hydroxypropyl]-4-hydroxyoxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[(2R,3S,4R,5R,6S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-6-[(1R,2R)-1,3-diacetyloxy-2-hydroxypropyl]-4-hydroxyoxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[(2R,3S,4R,5R,6S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxyoxane-2-carboxylic acid (CID 91847893) is (2S,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-6-[(1R,2R)-1,3-diacetyloxy-2-hydroxypropyl]-4-hydroxyoxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[(2R,3S,4R,5R,6S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-6-[(1R,2R)-1,3-diacetyloxy-2-hydroxypropyl]-4-hydroxyoxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[(2R,3S,4R,5R,6S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-6-[(1R,2R)-1,3-diacetyloxy-2-hydroxypropyl]-4-hydroxyoxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[(2R,3S,4R,5R,6S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxyoxane-2-carboxylic acid is CC(=O)N[C@@H]1[C@@H](O)C[C@](O[C@H](CO)[C@@H](O)[C@@H]2O[C@@](O[C@@H]3[C@@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)O[C@@H]4CO)O[C@H](CO)[C@@H]3O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)(C(=O)O)C[C@H](O)[C@H]2NC(C)=O)(C(=O)O)O[C@H]1C(OC(C)=O)[C@H](O)COC(C)=O.

What is the InChIKey of (2S,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-6-[(1R,2R)-1,3-diacetyloxy-2-hydroxypropyl]-4-hydroxyoxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[(2R,3S,4R,5R,6S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxyoxane-2-carboxylic acid?

The InChIKey is RXSJACZOGWOLGY-LZOVDKCISA-N. The full InChI is InChI=1S/C46H73N3O34/c1-13(54)47-25-18(59)7-46(44(71)72,81-37(25)29(63)22(9-51)80-45(43(69)70)6-19(60)26(48-14(2)55)38(82-45)34(74-17(5)58)20(61)12-73-16(4)57)83-39-33(67)42(78-35-23(10-52)75-40(68)32(66)31(35)65)77-24(11-53)36(39)79-41-27(49-15(3)56)30(64)28(62)21(8-50)76-41/h18-42,50-53,59-68H,6-12H2,1-5H3,(H,47,54)(H,48,55)(H,49,56)(H,69,70)(H,71,72)/t18-,19-,20+,21+,22+,23+,24+,25+,26+,27+,28-,29+,30+,31+,32+,33+,34?,35+,36-,37+,38+,39+,40+,41-,42-,45+,46-/m0/s1.

What are the key properties of (2S,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-6-[(1R,2R)-1,3-diacetyloxy-2-hydroxypropyl]-4-hydroxyoxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[(2R,3S,4R,5R,6S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxyoxane-2-carboxylic acid?

(2S,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-6-[(1R,2R)-1,3-diacetyloxy-2-hydroxypropyl]-4-hydroxyoxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[(2R,3S,4R,5R,6S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxyoxane-2-carboxylic acid has a molecular weight of 1212.08 g/mol, XLogP of -11.94, 24 rotatable bonds, 19 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-6-[(1R,2R)-1,3-diacetyloxy-2-hydroxypropyl]-4-hydroxyoxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[(2R,3S,4R,5R,6S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 91847893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).