N-[6-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexyl]prop-2-enamide

C21H37NO12 — CID 102470434

About N-[6-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexyl]prop-2-enamide

N-[6-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexyl]prop-2-enamide (PubChem CID 102470434) has the molecular formula C21H37NO12 and a molecular weight of 495.52 g/mol. Its IUPAC name is N-[6-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[6-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexyl]prop-2-enamide
• PubChem CID: 102470434
• Molecular Formula: C21H37NO12
• Molecular Weight: 495.52 g/mol
• Exact Mass: 495.23
• IUPAC Name: N-[6-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexyl]prop-2-enamide
• SMILES: C=CC(=O)NCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C21H37NO12/c1-2-13(25)22-7-5-3-4-6-8-31-20-18(30)16(28)19(12(10-24)33-20)34-21-17(29)15(27)14(26)11(9-23)32-21/h2,11-12,14-21,23-24,26-30H,1,3-10H2,(H,22,25)/t11-,12-,14+,15+,16-,17-,18-,19-,20-,21+/m1/s1
• InChIKey: FQJTXVGYMFLDPZ-ZJSKFKIMSA-N
• XLogP: -3.51
• TPSA: 207.63 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	495.52
LogP ≤ 5	-3.51
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexyl]prop-2-enamide?

The IUPAC name of N-[6-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexyl]prop-2-enamide (CID 102470434) is N-[6-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexyl]prop-2-enamide.

What is the SMILES notation for N-[6-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexyl]prop-2-enamide?

The canonical SMILES for N-[6-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexyl]prop-2-enamide is C=CC(=O)NCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O.

What is the InChIKey of N-[6-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexyl]prop-2-enamide?

The InChIKey is FQJTXVGYMFLDPZ-ZJSKFKIMSA-N. The full InChI is InChI=1S/C21H37NO12/c1-2-13(25)22-7-5-3-4-6-8-31-20-18(30)16(28)19(12(10-24)33-20)34-21-17(29)15(27)14(26)11(9-23)32-21/h2,11-12,14-21,23-24,26-30H,1,3-10H2,(H,22,25)/t11-,12-,14+,15+,16-,17-,18-,19-,20-,21+/m1/s1.

What are the key properties of N-[6-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexyl]prop-2-enamide?

N-[6-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexyl]prop-2-enamide has a molecular weight of 495.52 g/mol, XLogP of -3.51, 13 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexyl]prop-2-enamide is sourced from PubChem (CID 102470434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).