N-[(2R,5R,6S)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-2-[(1R,2R)-3-ethyl-5-(4-hexoxybutanoyl)-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

C44H76N2O14 — CID 160866125

About N-[(2R,5R,6S)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-2-[(1R,2R)-3-ethyl-5-(4-hexoxybutanoyl)-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

N-[(2R,5R,6S)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-2-[(1R,2R)-3-ethyl-5-(4-hexoxybutanoyl)-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (PubChem CID 160866125) has the molecular formula C44H76N2O14 and a molecular weight of 857.09 g/mol. Its IUPAC name is N-[(2R,5R,6S)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-2-[(1R,2R)-3-ethyl-5-(4-hexoxybutanoyl)-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2R,5R,6S)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-2-[(1R,2R)-3-ethyl-5-(4-hexoxybutanoyl)-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• PubChem CID: 160866125
• Molecular Formula: C44H76N2O14
• Molecular Weight: 857.09 g/mol
• Exact Mass: 856.53
• IUPAC Name: N-[(2R,5R,6S)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-2-[(1R,2R)-3-ethyl-5-(4-hexoxybutanoyl)-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• SMILES: CCCCCCOCCCC(=O)C1CC(CC)[C@@H](O[C@@H]2OC(C)[C@@H](O)[C@H](O)C2O)[C@H](O[C@@H]2O[C@@H](CO)[C@H](O)C(O[C@@H](CC3CCCCC3)C(=O)N3CCC3)C2NC(C)=O)C1
• InChI: InChI=1S/C44H76N2O14/c1-5-7-8-12-20-55-21-13-17-31(49)30-23-29(6-2)40(60-44-39(53)38(52)36(50)26(3)56-44)32(24-30)58-43-35(45-27(4)48)41(37(51)34(25-47)59-43)57-33(42(54)46-18-14-19-46)22-28-15-10-9-11-16-28/h26,28-30,32-41,43-44,47,50-53H,5-25H2,1-4H3,(H,45,48)/t26?,29?,30?,32-,33+,34+,35?,36-,37+,38+,39?,40-,41?,43-,44+/m1/s1
• InChIKey: VQQAIERVHXILAN-MGXNCAMSSA-N
• XLogP: 2.51
• TPSA: 223.01 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	857.09
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2R,5R,6S)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-2-[(1R,2R)-3-ethyl-5-(4-hexoxybutanoyl)-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

The IUPAC name of N-[(2R,5R,6S)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-2-[(1R,2R)-3-ethyl-5-(4-hexoxybutanoyl)-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (CID 160866125) is N-[(2R,5R,6S)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-2-[(1R,2R)-3-ethyl-5-(4-hexoxybutanoyl)-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

What is the SMILES notation for N-[(2R,5R,6S)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-2-[(1R,2R)-3-ethyl-5-(4-hexoxybutanoyl)-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

The canonical SMILES for N-[(2R,5R,6S)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-2-[(1R,2R)-3-ethyl-5-(4-hexoxybutanoyl)-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is CCCCCCOCCCC(=O)C1CC(CC)[C@@H](O[C@@H]2OC(C)[C@@H](O)[C@H](O)C2O)[C@H](O[C@@H]2O[C@@H](CO)[C@H](O)C(O[C@@H](CC3CCCCC3)C(=O)N3CCC3)C2NC(C)=O)C1.

What is the InChIKey of N-[(2R,5R,6S)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-2-[(1R,2R)-3-ethyl-5-(4-hexoxybutanoyl)-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

The InChIKey is VQQAIERVHXILAN-MGXNCAMSSA-N. The full InChI is InChI=1S/C44H76N2O14/c1-5-7-8-12-20-55-21-13-17-31(49)30-23-29(6-2)40(60-44-39(53)38(52)36(50)26(3)56-44)32(24-30)58-43-35(45-27(4)48)41(37(51)34(25-47)59-43)57-33(42(54)46-18-14-19-46)22-28-15-10-9-11-16-28/h26,28-30,32-41,43-44,47,50-53H,5-25H2,1-4H3,(H,45,48)/t26?,29?,30?,32-,33+,34+,35?,36-,37+,38+,39?,40-,41?,43-,44+/m1/s1.

What are the key properties of N-[(2R,5R,6S)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-2-[(1R,2R)-3-ethyl-5-(4-hexoxybutanoyl)-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

N-[(2R,5R,6S)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-2-[(1R,2R)-3-ethyl-5-(4-hexoxybutanoyl)-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide has a molecular weight of 857.09 g/mol, XLogP of 2.51, 22 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,5R,6S)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-2-[(1R,2R)-3-ethyl-5-(4-hexoxybutanoyl)-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is sourced from PubChem (CID 160866125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).