6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[6-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]hexyl]hexanamide

C25H48N2O8 — CID 118944214

About 6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[6-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]hexyl]hexanamide

6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[6-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]hexyl]hexanamide (PubChem CID 118944214) has the molecular formula C25H48N2O8 and a molecular weight of 504.67 g/mol. Its IUPAC name is 6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[6-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]hexyl]hexanamide.

Molecular Properties

• Compound Name: 6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[6-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]hexyl]hexanamide
• PubChem CID: 118944214
• Molecular Formula: C25H48N2O8
• Molecular Weight: 504.67 g/mol
• Exact Mass: 504.34
• IUPAC Name: 6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[6-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]hexyl]hexanamide
• SMILES: COC[C@@H]1C[C@@H](O)CN1CCCCCCNC(=O)CCCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C
• InChI: InChI=1S/C25H48N2O8/c1-18-23(31)24(32)21(16-28)35-25(18)34-13-9-5-6-10-22(30)26-11-7-3-4-8-12-27-15-20(29)14-19(27)17-33-2/h18-21,23-25,28-29,31-32H,3-17H2,1-2H3,(H,26,30)/t18?,19-,20+,21?,23+,24-,25+/m0/s1
• InChIKey: QCGBCGSIURNWNM-OPEMAVRCSA-N
• XLogP: 0.40
• TPSA: 140.95 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.67
LogP ≤ 5	0.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[6-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]hexyl]hexanamide?

The IUPAC name of 6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[6-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]hexyl]hexanamide (CID 118944214) is 6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[6-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]hexyl]hexanamide.

What is the SMILES notation for 6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[6-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]hexyl]hexanamide?

The canonical SMILES for 6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[6-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]hexyl]hexanamide is COC[C@@H]1C[C@@H](O)CN1CCCCCCNC(=O)CCCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C.

What is the InChIKey of 6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[6-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]hexyl]hexanamide?

The InChIKey is QCGBCGSIURNWNM-OPEMAVRCSA-N. The full InChI is InChI=1S/C25H48N2O8/c1-18-23(31)24(32)21(16-28)35-25(18)34-13-9-5-6-10-22(30)26-11-7-3-4-8-12-27-15-20(29)14-19(27)17-33-2/h18-21,23-25,28-29,31-32H,3-17H2,1-2H3,(H,26,30)/t18?,19-,20+,21?,23+,24-,25+/m0/s1.

What are the key properties of 6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[6-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]hexyl]hexanamide?

6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[6-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]hexyl]hexanamide has a molecular weight of 504.67 g/mol, XLogP of 0.40, 17 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[6-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]hexyl]hexanamide is sourced from PubChem (CID 118944214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).