2-[[(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-octoxyoxan-3-yl]oxy-3,5-dihydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]acetamide

C30H54N2O17 — CID 10604871

About 2-[[(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-octoxyoxan-3-yl]oxy-3,5-dihydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]acetamide

2-[[(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-octoxyoxan-3-yl]oxy-3,5-dihydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]acetamide (PubChem CID 10604871) has the molecular formula C30H54N2O17 and a molecular weight of 714.76 g/mol. Its IUPAC name is 2-[[(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-octoxyoxan-3-yl]oxy-3,5-dihydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]acetamide.

Molecular Properties

• Compound Name: 2-[[(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-octoxyoxan-3-yl]oxy-3,5-dihydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]acetamide
• PubChem CID: 10604871
• Molecular Formula: C30H54N2O17
• Molecular Weight: 714.76 g/mol
• Exact Mass: 714.34
• IUPAC Name: 2-[[(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-octoxyoxan-3-yl]oxy-3,5-dihydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]acetamide
• SMILES: CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](COCC(N)=O)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1NC(C)=O
• InChI: InChI=1S/C30H54N2O17/c1-3-4-5-6-7-8-9-44-28-19(32-14(2)35)22(39)26(16(11-34)46-28)48-30-25(42)27(21(38)17(47-30)12-43-13-18(31)36)49-29-24(41)23(40)20(37)15(10-33)45-29/h15-17,19-30,33-34,37-42H,3-13H2,1-2H3,(H2,31,36)(H,32,35)/t15-,16-,17-,19-,20+,21+,22-,23+,24-,25-,26-,27+,28-,29-,30+/m1/s1
• InChIKey: WJIVHCZQCVORNF-SZSBHTTDSA-N
• XLogP: -4.53
• TPSA: 298.64 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 19
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	714.76
LogP ≤ 5	-4.53
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-octoxyoxan-3-yl]oxy-3,5-dihydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]acetamide?

The IUPAC name of 2-[[(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-octoxyoxan-3-yl]oxy-3,5-dihydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]acetamide (CID 10604871) is 2-[[(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-octoxyoxan-3-yl]oxy-3,5-dihydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]acetamide.

What is the SMILES notation for 2-[[(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-octoxyoxan-3-yl]oxy-3,5-dihydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]acetamide?

The canonical SMILES for 2-[[(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-octoxyoxan-3-yl]oxy-3,5-dihydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]acetamide is CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](COCC(N)=O)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1NC(C)=O.

What is the InChIKey of 2-[[(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-octoxyoxan-3-yl]oxy-3,5-dihydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]acetamide?

The InChIKey is WJIVHCZQCVORNF-SZSBHTTDSA-N. The full InChI is InChI=1S/C30H54N2O17/c1-3-4-5-6-7-8-9-44-28-19(32-14(2)35)22(39)26(16(11-34)46-28)48-30-25(42)27(21(38)17(47-30)12-43-13-18(31)36)49-29-24(41)23(40)20(37)15(10-33)45-29/h15-17,19-30,33-34,37-42H,3-13H2,1-2H3,(H2,31,36)(H,32,35)/t15-,16-,17-,19-,20+,21+,22-,23+,24-,25-,26-,27+,28-,29-,30+/m1/s1.

What are the key properties of 2-[[(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-octoxyoxan-3-yl]oxy-3,5-dihydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]acetamide?

2-[[(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-octoxyoxan-3-yl]oxy-3,5-dihydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]acetamide has a molecular weight of 714.76 g/mol, XLogP of -4.53, 19 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-octoxyoxan-3-yl]oxy-3,5-dihydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]acetamide is sourced from PubChem (CID 10604871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).