[(3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-3-[[(3R)-3-(10-phenyldecanoyloxy)tetradecanoyl]amino]-5-sulfooxyoxan-4-yl] 10-phenyldecanoate

C52H83NO12S — CID 54083680

About [(3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-3-[[(3R)-3-(10-phenyldecanoyloxy)tetradecanoyl]amino]-5-sulfooxyoxan-4-yl] 10-phenyldecanoate

[(3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-3-[[(3R)-3-(10-phenyldecanoyloxy)tetradecanoyl]amino]-5-sulfooxyoxan-4-yl] 10-phenyldecanoate (PubChem CID 54083680) has the molecular formula C52H83NO12S and a molecular weight of 946.30 g/mol. Its IUPAC name is [(3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-3-[[(3R)-3-(10-phenyldecanoyloxy)tetradecanoyl]amino]-5-sulfooxyoxan-4-yl] 10-phenyldecanoate.

Molecular Properties

• Compound Name: [(3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-3-[[(3R)-3-(10-phenyldecanoyloxy)tetradecanoyl]amino]-5-sulfooxyoxan-4-yl] 10-phenyldecanoate
• PubChem CID: 54083680
• Molecular Formula: C52H83NO12S
• Molecular Weight: 946.30 g/mol
• Exact Mass: 945.56
• IUPAC Name: [(3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-3-[[(3R)-3-(10-phenyldecanoyloxy)tetradecanoyl]amino]-5-sulfooxyoxan-4-yl] 10-phenyldecanoate
• SMILES: CCCCCCCCCCC[C@H](CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](OS(=O)(=O)O)[C@@H]1OC(=O)CCCCCCCCCc1ccccc1)OC(=O)CCCCCCCCCc1ccccc1
• InChI: InChI=1S/C52H83NO12S/c1-2-3-4-5-6-7-12-17-28-37-44(62-47(56)38-29-18-13-8-10-15-22-31-42-33-24-20-25-34-42)40-46(55)53-49-51(50(65-66(59,60)61)45(41-54)63-52(49)58)64-48(57)39-30-19-14-9-11-16-23-32-43-35-26-21-27-36-43/h20-21,24-27,33-36,44-45,49-52,54,58H,2-19,22-23,28-32,37-41H2,1H3,(H,53,55)(H,59,60,61)/t44-,45-,49-,50-,51-,52?/m1/s1
• InChIKey: MOXDOOZWLDUAJW-OCGLBDIYSA-N
• XLogP: 10.23
• TPSA: 194.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 38
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	946.30
LogP ≤ 5	10.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-3-[[(3R)-3-(10-phenyldecanoyloxy)tetradecanoyl]amino]-5-sulfooxyoxan-4-yl] 10-phenyldecanoate?

The IUPAC name of [(3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-3-[[(3R)-3-(10-phenyldecanoyloxy)tetradecanoyl]amino]-5-sulfooxyoxan-4-yl] 10-phenyldecanoate (CID 54083680) is [(3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-3-[[(3R)-3-(10-phenyldecanoyloxy)tetradecanoyl]amino]-5-sulfooxyoxan-4-yl] 10-phenyldecanoate.

What is the SMILES notation for [(3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-3-[[(3R)-3-(10-phenyldecanoyloxy)tetradecanoyl]amino]-5-sulfooxyoxan-4-yl] 10-phenyldecanoate?

The canonical SMILES for [(3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-3-[[(3R)-3-(10-phenyldecanoyloxy)tetradecanoyl]amino]-5-sulfooxyoxan-4-yl] 10-phenyldecanoate is CCCCCCCCCCC[C@H](CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](OS(=O)(=O)O)[C@@H]1OC(=O)CCCCCCCCCc1ccccc1)OC(=O)CCCCCCCCCc1ccccc1.

What is the InChIKey of [(3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-3-[[(3R)-3-(10-phenyldecanoyloxy)tetradecanoyl]amino]-5-sulfooxyoxan-4-yl] 10-phenyldecanoate?

The InChIKey is MOXDOOZWLDUAJW-OCGLBDIYSA-N. The full InChI is InChI=1S/C52H83NO12S/c1-2-3-4-5-6-7-12-17-28-37-44(62-47(56)38-29-18-13-8-10-15-22-31-42-33-24-20-25-34-42)40-46(55)53-49-51(50(65-66(59,60)61)45(41-54)63-52(49)58)64-48(57)39-30-19-14-9-11-16-23-32-43-35-26-21-27-36-43/h20-21,24-27,33-36,44-45,49-52,54,58H,2-19,22-23,28-32,37-41H2,1H3,(H,53,55)(H,59,60,61)/t44-,45-,49-,50-,51-,52?/m1/s1.

What are the key properties of [(3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-3-[[(3R)-3-(10-phenyldecanoyloxy)tetradecanoyl]amino]-5-sulfooxyoxan-4-yl] 10-phenyldecanoate?

[(3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-3-[[(3R)-3-(10-phenyldecanoyloxy)tetradecanoyl]amino]-5-sulfooxyoxan-4-yl] 10-phenyldecanoate has a molecular weight of 946.30 g/mol, XLogP of 10.23, 38 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-3-[[(3R)-3-(10-phenyldecanoyloxy)tetradecanoyl]amino]-5-sulfooxyoxan-4-yl] 10-phenyldecanoate is sourced from PubChem (CID 54083680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).