2-[[(14S)-15-methyl-14-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecanoyl]amino]acetic acid

C25H47NO9 — CID 71697805

About 2-[[(14S)-15-methyl-14-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecanoyl]amino]acetic acid

2-[[(14S)-15-methyl-14-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecanoyl]amino]acetic acid (PubChem CID 71697805) has the molecular formula C25H47NO9 and a molecular weight of 505.65 g/mol. Its IUPAC name is 2-[[(14S)-15-methyl-14-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(14S)-15-methyl-14-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecanoyl]amino]acetic acid
• PubChem CID: 71697805
• Molecular Formula: C25H47NO9
• Molecular Weight: 505.65 g/mol
• Exact Mass: 505.33
• IUPAC Name: 2-[[(14S)-15-methyl-14-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecanoyl]amino]acetic acid
• SMILES: CC(C)[C@H](CCCCCCCCCCCCC(=O)NCC(=O)O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C25H47NO9/c1-17(2)18(34-25-24(33)23(32)22(31)19(16-27)35-25)13-11-9-7-5-3-4-6-8-10-12-14-20(28)26-15-21(29)30/h17-19,22-25,27,31-33H,3-16H2,1-2H3,(H,26,28)(H,29,30)/t18-,19+,22+,23-,24+,25+/m0/s1
• InChIKey: RMICOHBUUFRLFH-NWNVUUJLSA-N
• XLogP: 1.71
• TPSA: 165.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.65
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(14S)-15-methyl-14-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecanoyl]amino]acetic acid?

The IUPAC name of 2-[[(14S)-15-methyl-14-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecanoyl]amino]acetic acid (CID 71697805) is 2-[[(14S)-15-methyl-14-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecanoyl]amino]acetic acid.

What is the SMILES notation for 2-[[(14S)-15-methyl-14-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecanoyl]amino]acetic acid?

The canonical SMILES for 2-[[(14S)-15-methyl-14-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecanoyl]amino]acetic acid is CC(C)[C@H](CCCCCCCCCCCCC(=O)NCC(=O)O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of 2-[[(14S)-15-methyl-14-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecanoyl]amino]acetic acid?

The InChIKey is RMICOHBUUFRLFH-NWNVUUJLSA-N. The full InChI is InChI=1S/C25H47NO9/c1-17(2)18(34-25-24(33)23(32)22(31)19(16-27)35-25)13-11-9-7-5-3-4-6-8-10-12-14-20(28)26-15-21(29)30/h17-19,22-25,27,31-33H,3-16H2,1-2H3,(H,26,28)(H,29,30)/t18-,19+,22+,23-,24+,25+/m0/s1.

What are the key properties of 2-[[(14S)-15-methyl-14-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecanoyl]amino]acetic acid?

2-[[(14S)-15-methyl-14-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecanoyl]amino]acetic acid has a molecular weight of 505.65 g/mol, XLogP of 1.71, 19 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(14S)-15-methyl-14-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecanoyl]amino]acetic acid is sourced from PubChem (CID 71697805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).