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

C42H69N3O32 — CID 146016066

About (2S,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-[(3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-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-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-[(3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxyoxane-2-carboxylic acid (PubChem CID 146016066) has the molecular formula C42H69N3O32 and a molecular weight of 1128.00 g/mol. Its IUPAC name is (2S,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-[(3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-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-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-[(3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxyoxane-2-carboxylic acid
• PubChem CID: 146016066
• Molecular Formula: C42H69N3O32
• Molecular Weight: 1128.00 g/mol
• Exact Mass: 1127.39
• IUPAC Name: (2S,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-[(3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxyoxane-2-carboxylic acid
• SMILES: CC(=O)N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](CO)OC(O)[C@@H]2O)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](NC(C)=O)[C@H]([C@H](O)[C@@H](CO)O[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)O2)[C@H]1O
• InChI: InChI=1S/C42H69N3O32/c1-11(51)43-21-14(54)4-41(39(65)66,75-32(21)24(57)16(56)6-46)74-20(10-50)28(61)33-22(44-12(2)52)15(55)5-42(76-33,40(67)68)77-35-27(60)19(9-49)71-38(30(35)63)72-31-23(45-13(3)53)37(70-18(8-48)25(31)58)73-34-26(59)17(7-47)69-36(64)29(34)62/h14-38,46-50,54-64H,4-10H2,1-3H3,(H,43,51)(H,44,52)(H,45,53)(H,65,66)(H,67,68)/t14-,15-,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+,26-,27-,28+,29+,30+,31+,32+,33+,34-,35-,36?,37-,38-,41+,42-/m0/s1
• InChIKey: MTKLENYPNZWWDN-YZWQQDPSSA-N
• XLogP: -13.08
• TPSA: 568.65 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 30
• Rotatable Bonds: 22
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1128.00
LogP ≤ 5	-13.08
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	30

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-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-[(3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-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-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-[(3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxyoxane-2-carboxylic acid (CID 146016066) is (2S,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-[(3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-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-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-[(3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-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-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-[(3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxyoxane-2-carboxylic acid is CC(=O)N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](CO)OC(O)[C@@H]2O)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](NC(C)=O)[C@H]([C@H](O)[C@@H](CO)O[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)O2)[C@H]1O.

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

The InChIKey is MTKLENYPNZWWDN-YZWQQDPSSA-N. The full InChI is InChI=1S/C42H69N3O32/c1-11(51)43-21-14(54)4-41(39(65)66,75-32(21)24(57)16(56)6-46)74-20(10-50)28(61)33-22(44-12(2)52)15(55)5-42(76-33,40(67)68)77-35-27(60)19(9-49)71-38(30(35)63)72-31-23(45-13(3)53)37(70-18(8-48)25(31)58)73-34-26(59)17(7-47)69-36(64)29(34)62/h14-38,46-50,54-64H,4-10H2,1-3H3,(H,43,51)(H,44,52)(H,45,53)(H,65,66)(H,67,68)/t14-,15-,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+,26-,27-,28+,29+,30+,31+,32+,33+,34-,35-,36?,37-,38-,41+,42-/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-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-[(3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-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-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-[(3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxyoxane-2-carboxylic acid has a molecular weight of 1128.00 g/mol, XLogP of -13.08, 22 rotatable bonds, 21 hydrogen bond donors, and 30 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-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-[(3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 146016066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).