2-aminoethyl-[hydroxy-[(2R,4R,5S)-5-hydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]-6-[[(2R,4R,5S)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-6-[(2-methylpropan-2-yl)oxymethyl]-5-phosphonooxyoxan-2-yl]oxymethyl]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxyphosphoryl]oxyphosphinic acid

C74H144N3O25P3 — CID 166010630

About 2-aminoethyl-[hydroxy-[(2R,4R,5S)-5-hydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]-6-[[(2R,4R,5S)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-6-[(2-methylpropan-2-yl)oxymethyl]-5-phosphonooxyoxan-2-yl]oxymethyl]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxyphosphoryl]oxyphosphinic acid

2-aminoethyl-[hydroxy-[(2R,4R,5S)-5-hydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]-6-[[(2R,4R,5S)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-6-[(2-methylpropan-2-yl)oxymethyl]-5-phosphonooxyoxan-2-yl]oxymethyl]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxyphosphoryl]oxyphosphinic acid (PubChem CID 166010630) has the molecular formula C74H144N3O25P3 and a molecular weight of 1568.88 g/mol. Its IUPAC name is 2-aminoethyl-[hydroxy-[(2R,4R,5S)-5-hydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]-6-[[(2R,4R,5S)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-6-[(2-methylpropan-2-yl)oxymethyl]-5-phosphonooxyoxan-2-yl]oxymethyl]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxyphosphoryl]oxyphosphinic acid.

Molecular Properties

• Compound Name: 2-aminoethyl-[hydroxy-[(2R,4R,5S)-5-hydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]-6-[[(2R,4R,5S)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-6-[(2-methylpropan-2-yl)oxymethyl]-5-phosphonooxyoxan-2-yl]oxymethyl]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxyphosphoryl]oxyphosphinic acid
• PubChem CID: 166010630
• Molecular Formula: C74H144N3O25P3
• Molecular Weight: 1568.88 g/mol
• Exact Mass: 1567.93
• IUPAC Name: 2-aminoethyl-[hydroxy-[(2R,4R,5S)-5-hydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]-6-[[(2R,4R,5S)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-6-[(2-methylpropan-2-yl)oxymethyl]-5-phosphonooxyoxan-2-yl]oxymethyl]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxyphosphoryl]oxyphosphinic acid
• SMILES: CCCCCCCCCCC[C@@H](O)CC(=O)NC1[C@@H](OP(=O)(O)OP(=O)(O)CCN)OC(CO[C@@H]2OC(COC(C)(C)C)[C@@H](OP(=O)(O)O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)C2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC
• InChI: InChI=1S/C74H144N3O25P3/c1-8-12-16-20-24-28-32-36-40-44-56(78)50-62(82)76-66-70(98-64(84)52-58(80)46-42-38-34-30-26-22-18-14-10-3)68(86)60(96-73(66)101-105(92,93)102-103(87,88)49-48-75)54-94-72-67(77-63(83)51-57(79)45-41-37-33-29-25-21-17-13-9-2)71(69(100-104(89,90)91)61(97-72)55-95-74(5,6)7)99-65(85)53-59(81)47-43-39-35-31-27-23-19-15-11-4/h56-61,66-73,78-81,86H,8-55,75H2,1-7H3,(H,76,82)(H,77,83)(H,87,88)(H,92,93)(H2,89,90,91)/t56-,57-,58-,59-,60?,61?,66?,67?,68-,69-,70-,71-,72-,73-/m1/s1
• InChIKey: OKAJKNWOPZAYLR-VTMYJZFRSA-N
• XLogP: 12.87
• TPSA: 434.71 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 22
• Rotatable Bonds: 65
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1568.88
LogP ≤ 5	12.87
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl-[hydroxy-[(2R,4R,5S)-5-hydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]-6-[[(2R,4R,5S)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-6-[(2-methylpropan-2-yl)oxymethyl]-5-phosphonooxyoxan-2-yl]oxymethyl]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxyphosphoryl]oxyphosphinic acid?

The IUPAC name of 2-aminoethyl-[hydroxy-[(2R,4R,5S)-5-hydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]-6-[[(2R,4R,5S)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-6-[(2-methylpropan-2-yl)oxymethyl]-5-phosphonooxyoxan-2-yl]oxymethyl]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxyphosphoryl]oxyphosphinic acid (CID 166010630) is 2-aminoethyl-[hydroxy-[(2R,4R,5S)-5-hydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]-6-[[(2R,4R,5S)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-6-[(2-methylpropan-2-yl)oxymethyl]-5-phosphonooxyoxan-2-yl]oxymethyl]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxyphosphoryl]oxyphosphinic acid.

What is the SMILES notation for 2-aminoethyl-[hydroxy-[(2R,4R,5S)-5-hydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]-6-[[(2R,4R,5S)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-6-[(2-methylpropan-2-yl)oxymethyl]-5-phosphonooxyoxan-2-yl]oxymethyl]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxyphosphoryl]oxyphosphinic acid?

The canonical SMILES for 2-aminoethyl-[hydroxy-[(2R,4R,5S)-5-hydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]-6-[[(2R,4R,5S)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-6-[(2-methylpropan-2-yl)oxymethyl]-5-phosphonooxyoxan-2-yl]oxymethyl]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxyphosphoryl]oxyphosphinic acid is CCCCCCCCCCC[C@@H](O)CC(=O)NC1[C@@H](OP(=O)(O)OP(=O)(O)CCN)OC(CO[C@@H]2OC(COC(C)(C)C)[C@@H](OP(=O)(O)O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)C2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC.

What is the InChIKey of 2-aminoethyl-[hydroxy-[(2R,4R,5S)-5-hydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]-6-[[(2R,4R,5S)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-6-[(2-methylpropan-2-yl)oxymethyl]-5-phosphonooxyoxan-2-yl]oxymethyl]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxyphosphoryl]oxyphosphinic acid?

The InChIKey is OKAJKNWOPZAYLR-VTMYJZFRSA-N. The full InChI is InChI=1S/C74H144N3O25P3/c1-8-12-16-20-24-28-32-36-40-44-56(78)50-62(82)76-66-70(98-64(84)52-58(80)46-42-38-34-30-26-22-18-14-10-3)68(86)60(96-73(66)101-105(92,93)102-103(87,88)49-48-75)54-94-72-67(77-63(83)51-57(79)45-41-37-33-29-25-21-17-13-9-2)71(69(100-104(89,90)91)61(97-72)55-95-74(5,6)7)99-65(85)53-59(81)47-43-39-35-31-27-23-19-15-11-4/h56-61,66-73,78-81,86H,8-55,75H2,1-7H3,(H,76,82)(H,77,83)(H,87,88)(H,92,93)(H2,89,90,91)/t56-,57-,58-,59-,60?,61?,66?,67?,68-,69-,70-,71-,72-,73-/m1/s1.

What are the key properties of 2-aminoethyl-[hydroxy-[(2R,4R,5S)-5-hydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]-6-[[(2R,4R,5S)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-6-[(2-methylpropan-2-yl)oxymethyl]-5-phosphonooxyoxan-2-yl]oxymethyl]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxyphosphoryl]oxyphosphinic acid?

2-aminoethyl-[hydroxy-[(2R,4R,5S)-5-hydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]-6-[[(2R,4R,5S)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-6-[(2-methylpropan-2-yl)oxymethyl]-5-phosphonooxyoxan-2-yl]oxymethyl]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxyphosphoryl]oxyphosphinic acid has a molecular weight of 1568.88 g/mol, XLogP of 12.87, 65 rotatable bonds, 12 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-aminoethyl-[hydroxy-[(2R,4R,5S)-5-hydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]-6-[[(2R,4R,5S)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-6-[(2-methylpropan-2-yl)oxymethyl]-5-phosphonooxyoxan-2-yl]oxymethyl]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxyphosphoryl]oxyphosphinic acid is sourced from PubChem (CID 166010630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).