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

C41H70N4O27 — CID 53496204

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

(2R,4S,5R,6R)-5-acetamido-2-[(2R,3R,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-4-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-6-(5-aminopentoxy)-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 53496204) has the molecular formula C41H70N4O27 and a molecular weight of 1051.01 g/mol. Its IUPAC name is (2R,4S,5R,6R)-5-acetamido-2-[(2R,3R,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-4-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-6-(5-aminopentoxy)-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4S,5R,6R)-5-acetamido-2-[(2R,3R,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-4-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-6-(5-aminopentoxy)-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• PubChem CID: 53496204
• Molecular Formula: C41H70N4O27
• Molecular Weight: 1051.01 g/mol
• Exact Mass: 1050.42
• IUPAC Name: (2R,4S,5R,6R)-5-acetamido-2-[(2R,3R,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-4-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-6-(5-aminopentoxy)-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• SMILES: CC(=O)N[C@H]1[C@H](OCCCCCN)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](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)[C@H](O)[C@H]2O)[C@@H]1O[C@@]1(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O1
• InChI: InChI=1S/C41H70N4O27/c1-15(50)43-24-18(53)9-40(38(61)62,70-33(24)27(57)20(55)11-46)69-31-22(13-48)67-37(30(60)29(31)59)68-32-23(14-49)66-36(65-8-6-4-5-7-42)26(45-17(3)52)35(32)72-41(39(63)64)10-19(54)25(44-16(2)51)34(71-41)28(58)21(56)12-47/h18-37,46-49,53-60H,4-14,42H2,1-3H3,(H,43,50)(H,44,51)(H,45,52)(H,61,62)(H,63,64)/t18-,19-,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31-,32+,33+,34+,35+,36+,37-,40-,41+/m0/s1
• InChIKey: CJVXVTSZNXEGFR-LCYWXLQQSA-N
• XLogP: -9.75
• TPSA: 504.52 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 26
• Rotatable Bonds: 25
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1051.01
LogP ≤ 5	-9.75
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2R,4S,5R,6R)-5-acetamido-2-[(2R,3R,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-4-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-6-(5-aminopentoxy)-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 53496204) is (2R,4S,5R,6R)-5-acetamido-2-[(2R,3R,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-4-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-6-(5-aminopentoxy)-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

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

The canonical SMILES for (2R,4S,5R,6R)-5-acetamido-2-[(2R,3R,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-4-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-6-(5-aminopentoxy)-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is CC(=O)N[C@H]1[C@H](OCCCCCN)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](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)[C@H](O)[C@H]2O)[C@@H]1O[C@@]1(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O1.

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

The InChIKey is CJVXVTSZNXEGFR-LCYWXLQQSA-N. The full InChI is InChI=1S/C41H70N4O27/c1-15(50)43-24-18(53)9-40(38(61)62,70-33(24)27(57)20(55)11-46)69-31-22(13-48)67-37(30(60)29(31)59)68-32-23(14-49)66-36(65-8-6-4-5-7-42)26(45-17(3)52)35(32)72-41(39(63)64)10-19(54)25(44-16(2)51)34(71-41)28(58)21(56)12-47/h18-37,46-49,53-60H,4-14,42H2,1-3H3,(H,43,50)(H,44,51)(H,45,52)(H,61,62)(H,63,64)/t18-,19-,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31-,32+,33+,34+,35+,36+,37-,40-,41+/m0/s1.

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

(2R,4S,5R,6R)-5-acetamido-2-[(2R,3R,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-4-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-6-(5-aminopentoxy)-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 1051.01 g/mol, XLogP of -9.75, 25 rotatable bonds, 18 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5R,6R)-5-acetamido-2-[(2R,3R,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-4-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-6-(5-aminopentoxy)-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 53496204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).