N-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-octoxy-4-[[(1R,2S,3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]amino]oxan-3-yl]acetamide

C23H44N2O9 — CID 10743744

About N-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-octoxy-4-[[(1R,2S,3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]amino]oxan-3-yl]acetamide

N-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-octoxy-4-[[(1R,2S,3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]amino]oxan-3-yl]acetamide (PubChem CID 10743744) has the molecular formula C23H44N2O9 and a molecular weight of 492.61 g/mol. Its IUPAC name is N-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-octoxy-4-[[(1R,2S,3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]amino]oxan-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-octoxy-4-[[(1R,2S,3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]amino]oxan-3-yl]acetamide
• PubChem CID: 10743744
• Molecular Formula: C23H44N2O9
• Molecular Weight: 492.61 g/mol
• Exact Mass: 492.30
• IUPAC Name: N-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-octoxy-4-[[(1R,2S,3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]amino]oxan-3-yl]acetamide
• SMILES: CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](N[C@@H]2C[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O
• InChI: InChI=1S/C23H44N2O9/c1-3-4-5-6-7-8-9-33-23-18(24-13(2)28)17(21(31)16(12-27)34-23)25-15-10-14(11-26)19(29)22(32)20(15)30/h14-23,25-27,29-32H,3-12H2,1-2H3,(H,24,28)/t14-,15-,16-,17-,18-,19+,20+,21-,22+,23-/m1/s1
• InChIKey: SRQZLXQFXJDSPZ-CRDBZZLESA-N
• XLogP: -1.63
• TPSA: 180.97 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.61
LogP ≤ 5	-1.63
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-octoxy-4-[[(1R,2S,3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]amino]oxan-3-yl]acetamide?

The IUPAC name of N-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-octoxy-4-[[(1R,2S,3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]amino]oxan-3-yl]acetamide (CID 10743744) is N-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-octoxy-4-[[(1R,2S,3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]amino]oxan-3-yl]acetamide.

What is the SMILES notation for N-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-octoxy-4-[[(1R,2S,3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]amino]oxan-3-yl]acetamide?

The canonical SMILES for N-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-octoxy-4-[[(1R,2S,3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]amino]oxan-3-yl]acetamide is CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](N[C@@H]2C[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O.

What is the InChIKey of N-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-octoxy-4-[[(1R,2S,3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]amino]oxan-3-yl]acetamide?

The InChIKey is SRQZLXQFXJDSPZ-CRDBZZLESA-N. The full InChI is InChI=1S/C23H44N2O9/c1-3-4-5-6-7-8-9-33-23-18(24-13(2)28)17(21(31)16(12-27)34-23)25-15-10-14(11-26)19(29)22(32)20(15)30/h14-23,25-27,29-32H,3-12H2,1-2H3,(H,24,28)/t14-,15-,16-,17-,18-,19+,20+,21-,22+,23-/m1/s1.

What are the key properties of N-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-octoxy-4-[[(1R,2S,3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]amino]oxan-3-yl]acetamide?

N-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-octoxy-4-[[(1R,2S,3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]amino]oxan-3-yl]acetamide has a molecular weight of 492.61 g/mol, XLogP of -1.63, 13 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-octoxy-4-[[(1R,2S,3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]amino]oxan-3-yl]acetamide is sourced from PubChem (CID 10743744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).