(2S)-3-[(2R,4R,5S)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-hexanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxy-2-[[(3R)-3-hept-1-en-2-yloxytetradecanoyl]amino]propanoic acid

C74H137N2O18P — CID 91466318

About (2S)-3-[(2R,4R,5S)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-hexanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxy-2-[[(3R)-3-hept-1-en-2-yloxytetradecanoyl]amino]propanoic acid

(2S)-3-[(2R,4R,5S)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-hexanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxy-2-[[(3R)-3-hept-1-en-2-yloxytetradecanoyl]amino]propanoic acid (PubChem CID 91466318) has the molecular formula C74H137N2O18P and a molecular weight of 1373.88 g/mol. Its IUPAC name is (2S)-3-[(2R,4R,5S)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-hexanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxy-2-[[(3R)-3-hept-1-en-2-yloxytetradecanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[(2R,4R,5S)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-hexanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxy-2-[[(3R)-3-hept-1-en-2-yloxytetradecanoyl]amino]propanoic acid
• PubChem CID: 91466318
• Molecular Formula: C74H137N2O18P
• Molecular Weight: 1373.88 g/mol
• Exact Mass: 1372.96
• IUPAC Name: (2S)-3-[(2R,4R,5S)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-hexanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxy-2-[[(3R)-3-hept-1-en-2-yloxytetradecanoyl]amino]propanoic acid
• SMILES: C=C(CCCCC)O[C@H](CCCCCCCCCCC)CC(=O)N[C@@H](CO[C@@H]1OC(CO)[C@@H](OP(=O)(O)O)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCC)C1NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)C(=O)O
• InChI: InChI=1S/C74H137N2O18P/c1-8-14-20-24-28-31-35-38-44-49-60(89-59(7)48-42-18-12-5)54-65(78)75-63(73(83)84)58-88-74-70(76-66(79)55-61(50-45-39-36-32-29-25-21-15-9-2)90-68(81)53-47-41-34-27-23-17-11-4)72(71(64(57-77)92-74)94-95(85,86)87)93-69(82)56-62(91-67(80)52-43-19-13-6)51-46-40-37-33-30-26-22-16-10-3/h60-64,70-72,74,77H,7-58H2,1-6H3,(H,75,78)(H,76,79)(H,83,84)(H2,85,86,87)/t60-,61-,62-,63+,64?,70?,71-,72-,74-/m1/s1
• InChIKey: VLWVEVKTQYPFCS-LEUFCERESA-N
• XLogP: 17.12
• TPSA: 289.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 66
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1373.88
LogP ≤ 5	17.12
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', '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 (2S)-3-[(2R,4R,5S)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-hexanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxy-2-[[(3R)-3-hept-1-en-2-yloxytetradecanoyl]amino]propanoic acid?

The IUPAC name of (2S)-3-[(2R,4R,5S)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-hexanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxy-2-[[(3R)-3-hept-1-en-2-yloxytetradecanoyl]amino]propanoic acid (CID 91466318) is (2S)-3-[(2R,4R,5S)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-hexanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxy-2-[[(3R)-3-hept-1-en-2-yloxytetradecanoyl]amino]propanoic acid.

What is the SMILES notation for (2S)-3-[(2R,4R,5S)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-hexanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxy-2-[[(3R)-3-hept-1-en-2-yloxytetradecanoyl]amino]propanoic acid?

The canonical SMILES for (2S)-3-[(2R,4R,5S)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-hexanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxy-2-[[(3R)-3-hept-1-en-2-yloxytetradecanoyl]amino]propanoic acid is C=C(CCCCC)O[C@H](CCCCCCCCCCC)CC(=O)N[C@@H](CO[C@@H]1OC(CO)[C@@H](OP(=O)(O)O)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCC)C1NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)C(=O)O.

What is the InChIKey of (2S)-3-[(2R,4R,5S)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-hexanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxy-2-[[(3R)-3-hept-1-en-2-yloxytetradecanoyl]amino]propanoic acid?

The InChIKey is VLWVEVKTQYPFCS-LEUFCERESA-N. The full InChI is InChI=1S/C74H137N2O18P/c1-8-14-20-24-28-31-35-38-44-49-60(89-59(7)48-42-18-12-5)54-65(78)75-63(73(83)84)58-88-74-70(76-66(79)55-61(50-45-39-36-32-29-25-21-15-9-2)90-68(81)53-47-41-34-27-23-17-11-4)72(71(64(57-77)92-74)94-95(85,86)87)93-69(82)56-62(91-67(80)52-43-19-13-6)51-46-40-37-33-30-26-22-16-10-3/h60-64,70-72,74,77H,7-58H2,1-6H3,(H,75,78)(H,76,79)(H,83,84)(H2,85,86,87)/t60-,61-,62-,63+,64?,70?,71-,72-,74-/m1/s1.

What are the key properties of (2S)-3-[(2R,4R,5S)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-hexanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxy-2-[[(3R)-3-hept-1-en-2-yloxytetradecanoyl]amino]propanoic acid?

(2S)-3-[(2R,4R,5S)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-hexanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxy-2-[[(3R)-3-hept-1-en-2-yloxytetradecanoyl]amino]propanoic acid has a molecular weight of 1373.88 g/mol, XLogP of 17.12, 66 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[(2R,4R,5S)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-hexanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxy-2-[[(3R)-3-hept-1-en-2-yloxytetradecanoyl]amino]propanoic acid is sourced from PubChem (CID 91466318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).