[6-[[4-[(3R)-3-dodecanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-5-hydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-methylphosphinic acid

C81H154N2O23P2 — CID 158949099

About [6-[[4-[(3R)-3-dodecanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-5-hydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-methylphosphinic acid

[6-[[4-[(3R)-3-dodecanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-5-hydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-methylphosphinic acid (PubChem CID 158949099) has the molecular formula C81H154N2O23P2 and a molecular weight of 1586.06 g/mol. Its IUPAC name is [6-[[4-[(3R)-3-dodecanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-5-hydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-methylphosphinic acid.

Molecular Properties

• Compound Name: [6-[[4-[(3R)-3-dodecanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-5-hydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-methylphosphinic acid
• PubChem CID: 158949099
• Molecular Formula: C81H154N2O23P2
• Molecular Weight: 1586.06 g/mol
• Exact Mass: 1585.04
• IUPAC Name: [6-[[4-[(3R)-3-dodecanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-5-hydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-methylphosphinic acid
• SMILES: CCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)OC1C(NC(=O)C[C@H](O)CCCCCCCCCCC)C(OCC2OC(OP(C)(=O)O)C(NC(=O)C[C@H](O)CCCCCCCCCCC)C(OC(=O)C[C@H](O)CCCCCCCCCCC)C2O)OC(CO)C1OP(=O)(O)O
• InChI: InChI=1S/C81H154N2O23P2/c1-7-12-17-22-27-32-37-42-47-52-63(85)57-69(88)82-74-78(103-72(91)59-65(87)54-49-44-39-34-29-24-19-14-9-3)76(93)68(102-81(74)106-107(6,94)95)62-99-80-75(83-70(89)58-64(86)53-48-43-38-33-28-23-18-13-8-2)79(77(67(61-84)101-80)105-108(96,97)98)104-73(92)60-66(55-50-45-40-35-30-25-20-15-10-4)100-71(90)56-51-46-41-36-31-26-21-16-11-5/h63-68,74-81,84-87,93H,7-62H2,1-6H3,(H,82,88)(H,83,89)(H,94,95)(H2,96,97,98)/t63-,64-,65-,66-,67?,68?,74?,75?,76?,77?,78?,79?,80?,81?/m1/s1
• InChIKey: COLANRQWMMBMHL-YNAPQLMGSA-N
• XLogP: 16.07
• TPSA: 379.23 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 20
• Rotatable Bonds: 71
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1586.06
LogP ≤ 5	16.07
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-[[4-[(3R)-3-dodecanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-5-hydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-methylphosphinic acid?

The IUPAC name of [6-[[4-[(3R)-3-dodecanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-5-hydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-methylphosphinic acid (CID 158949099) is [6-[[4-[(3R)-3-dodecanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-5-hydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-methylphosphinic acid.

What is the SMILES notation for [6-[[4-[(3R)-3-dodecanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-5-hydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-methylphosphinic acid?

The canonical SMILES for [6-[[4-[(3R)-3-dodecanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-5-hydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-methylphosphinic acid is CCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)OC1C(NC(=O)C[C@H](O)CCCCCCCCCCC)C(OCC2OC(OP(C)(=O)O)C(NC(=O)C[C@H](O)CCCCCCCCCCC)C(OC(=O)C[C@H](O)CCCCCCCCCCC)C2O)OC(CO)C1OP(=O)(O)O.

What is the InChIKey of [6-[[4-[(3R)-3-dodecanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-5-hydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-methylphosphinic acid?

The InChIKey is COLANRQWMMBMHL-YNAPQLMGSA-N. The full InChI is InChI=1S/C81H154N2O23P2/c1-7-12-17-22-27-32-37-42-47-52-63(85)57-69(88)82-74-78(103-72(91)59-65(87)54-49-44-39-34-29-24-19-14-9-3)76(93)68(102-81(74)106-107(6,94)95)62-99-80-75(83-70(89)58-64(86)53-48-43-38-33-28-23-18-13-8-2)79(77(67(61-84)101-80)105-108(96,97)98)104-73(92)60-66(55-50-45-40-35-30-25-20-15-10-4)100-71(90)56-51-46-41-36-31-26-21-16-11-5/h63-68,74-81,84-87,93H,7-62H2,1-6H3,(H,82,88)(H,83,89)(H,94,95)(H2,96,97,98)/t63-,64-,65-,66-,67?,68?,74?,75?,76?,77?,78?,79?,80?,81?/m1/s1.

What are the key properties of [6-[[4-[(3R)-3-dodecanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-5-hydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-methylphosphinic acid?

[6-[[4-[(3R)-3-dodecanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-5-hydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-methylphosphinic acid has a molecular weight of 1586.06 g/mol, XLogP of 16.07, 71 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[[4-[(3R)-3-dodecanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-5-hydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-methylphosphinic acid is sourced from PubChem (CID 158949099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).