[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-[(1R)-2-methyl-1-[[(2S,4S)-4-pentylpyrrolidine-2-carbonyl]amino]propyl]-2-propyloxan-3-yl] hexadecanoate

C38H72N2O6 — CID 59988046

About [(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-[(1R)-2-methyl-1-[[(2S,4S)-4-pentylpyrrolidine-2-carbonyl]amino]propyl]-2-propyloxan-3-yl] hexadecanoate

[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-[(1R)-2-methyl-1-[[(2S,4S)-4-pentylpyrrolidine-2-carbonyl]amino]propyl]-2-propyloxan-3-yl] hexadecanoate (PubChem CID 59988046) has the molecular formula C38H72N2O6 and a molecular weight of 653.00 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-[(1R)-2-methyl-1-[[(2S,4S)-4-pentylpyrrolidine-2-carbonyl]amino]propyl]-2-propyloxan-3-yl] hexadecanoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-[(1R)-2-methyl-1-[[(2S,4S)-4-pentylpyrrolidine-2-carbonyl]amino]propyl]-2-propyloxan-3-yl] hexadecanoate
• PubChem CID: 59988046
• Molecular Formula: C38H72N2O6
• Molecular Weight: 653.00 g/mol
• Exact Mass: 652.54
• IUPAC Name: [(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-[(1R)-2-methyl-1-[[(2S,4S)-4-pentylpyrrolidine-2-carbonyl]amino]propyl]-2-propyloxan-3-yl] hexadecanoate
• SMILES: CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H]([C@H](NC(=O)[C@@H]2C[C@H](CCCCC)CN2)C(C)C)O[C@@H]1CCC
• InChI: InChI=1S/C38H72N2O6/c1-6-9-11-12-13-14-15-16-17-18-19-20-22-25-32(41)46-36-31(23-8-3)45-37(35(43)34(36)42)33(28(4)5)40-38(44)30-26-29(27-39-30)24-21-10-7-2/h28-31,33-37,39,42-43H,6-27H2,1-5H3,(H,40,44)/t29-,30-,31+,33+,34-,35+,36-,37+/m0/s1
• InChIKey: JNOLRCFZNMPDIO-XLVLMYDUSA-N
• XLogP: 7.37
• TPSA: 117.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 25
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.00
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-[(1R)-2-methyl-1-[[(2S,4S)-4-pentylpyrrolidine-2-carbonyl]amino]propyl]-2-propyloxan-3-yl] hexadecanoate?

The IUPAC name of [(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-[(1R)-2-methyl-1-[[(2S,4S)-4-pentylpyrrolidine-2-carbonyl]amino]propyl]-2-propyloxan-3-yl] hexadecanoate (CID 59988046) is [(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-[(1R)-2-methyl-1-[[(2S,4S)-4-pentylpyrrolidine-2-carbonyl]amino]propyl]-2-propyloxan-3-yl] hexadecanoate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-[(1R)-2-methyl-1-[[(2S,4S)-4-pentylpyrrolidine-2-carbonyl]amino]propyl]-2-propyloxan-3-yl] hexadecanoate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-[(1R)-2-methyl-1-[[(2S,4S)-4-pentylpyrrolidine-2-carbonyl]amino]propyl]-2-propyloxan-3-yl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H]([C@H](NC(=O)[C@@H]2C[C@H](CCCCC)CN2)C(C)C)O[C@@H]1CCC.

What is the InChIKey of [(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-[(1R)-2-methyl-1-[[(2S,4S)-4-pentylpyrrolidine-2-carbonyl]amino]propyl]-2-propyloxan-3-yl] hexadecanoate?

The InChIKey is JNOLRCFZNMPDIO-XLVLMYDUSA-N. The full InChI is InChI=1S/C38H72N2O6/c1-6-9-11-12-13-14-15-16-17-18-19-20-22-25-32(41)46-36-31(23-8-3)45-37(35(43)34(36)42)33(28(4)5)40-38(44)30-26-29(27-39-30)24-21-10-7-2/h28-31,33-37,39,42-43H,6-27H2,1-5H3,(H,40,44)/t29-,30-,31+,33+,34-,35+,36-,37+/m0/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-[(1R)-2-methyl-1-[[(2S,4S)-4-pentylpyrrolidine-2-carbonyl]amino]propyl]-2-propyloxan-3-yl] hexadecanoate?

[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-[(1R)-2-methyl-1-[[(2S,4S)-4-pentylpyrrolidine-2-carbonyl]amino]propyl]-2-propyloxan-3-yl] hexadecanoate has a molecular weight of 653.00 g/mol, XLogP of 7.37, 25 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-[(1R)-2-methyl-1-[[(2S,4S)-4-pentylpyrrolidine-2-carbonyl]amino]propyl]-2-propyloxan-3-yl] hexadecanoate is sourced from PubChem (CID 59988046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).