2-[(2R,3S,4R,5S,6S)-5-hydroxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]acetic acid

C50H93NO11 — CID 71454540

About 2-[(2R,3S,4R,5S,6S)-5-hydroxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]acetic acid

2-[(2R,3S,4R,5S,6S)-5-hydroxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]acetic acid (PubChem CID 71454540) has the molecular formula C50H93NO11 and a molecular weight of 884.29 g/mol. Its IUPAC name is 2-[(2R,3S,4R,5S,6S)-5-hydroxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2R,3S,4R,5S,6S)-5-hydroxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]acetic acid
• PubChem CID: 71454540
• Molecular Formula: C50H93NO11
• Molecular Weight: 884.29 g/mol
• Exact Mass: 883.67
• IUPAC Name: 2-[(2R,3S,4R,5S,6S)-5-hydroxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]acetic acid
• SMILES: CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](O)[C@H](CO)O[C@H](CC(=O)O)[C@@H]1NC(=O)C[C@H](O)CCCCCCCCCCC
• InChI: InChI=1S/C50H93NO11/c1-4-7-10-13-16-19-20-23-26-29-32-35-46(57)60-41(34-31-28-25-22-18-15-12-9-6-3)37-47(58)62-50-48(42(38-45(55)56)61-43(39-52)49(50)59)51-44(54)36-40(53)33-30-27-24-21-17-14-11-8-5-2/h40-43,48-50,52-53,59H,4-39H2,1-3H3,(H,51,54)(H,55,56)/t40-,41-,42-,43+,48+,49-,50-/m1/s1
• InChIKey: SGBTXXOPRJVEKS-WHQVESTMSA-N
• XLogP: 10.57
• TPSA: 188.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 42
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	884.29
LogP ≤ 5	10.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S,4R,5S,6S)-5-hydroxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]acetic acid?

The IUPAC name of 2-[(2R,3S,4R,5S,6S)-5-hydroxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]acetic acid (CID 71454540) is 2-[(2R,3S,4R,5S,6S)-5-hydroxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]acetic acid.

What is the SMILES notation for 2-[(2R,3S,4R,5S,6S)-5-hydroxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]acetic acid?

The canonical SMILES for 2-[(2R,3S,4R,5S,6S)-5-hydroxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]acetic acid is CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](O)[C@H](CO)O[C@H](CC(=O)O)[C@@H]1NC(=O)C[C@H](O)CCCCCCCCCCC.

What is the InChIKey of 2-[(2R,3S,4R,5S,6S)-5-hydroxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]acetic acid?

The InChIKey is SGBTXXOPRJVEKS-WHQVESTMSA-N. The full InChI is InChI=1S/C50H93NO11/c1-4-7-10-13-16-19-20-23-26-29-32-35-46(57)60-41(34-31-28-25-22-18-15-12-9-6-3)37-47(58)62-50-48(42(38-45(55)56)61-43(39-52)49(50)59)51-44(54)36-40(53)33-30-27-24-21-17-14-11-8-5-2/h40-43,48-50,52-53,59H,4-39H2,1-3H3,(H,51,54)(H,55,56)/t40-,41-,42-,43+,48+,49-,50-/m1/s1.

What are the key properties of 2-[(2R,3S,4R,5S,6S)-5-hydroxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]acetic acid?

2-[(2R,3S,4R,5S,6S)-5-hydroxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]acetic acid has a molecular weight of 884.29 g/mol, XLogP of 10.57, 42 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,3S,4R,5S,6S)-5-hydroxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]acetic acid is sourced from PubChem (CID 71454540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).