(2S)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-[(2S,3R,4R,5S,6R)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-hexanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxypropanoate;triethylazanium

C83H158N3O19P — CID 139949817

About (2S)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-[(2S,3R,4R,5S,6R)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-hexanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxypropanoate;triethylazanium

(2S)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-[(2S,3R,4R,5S,6R)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-hexanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxypropanoate;triethylazanium (PubChem CID 139949817) has the molecular formula C83H158N3O19P and a molecular weight of 1533.15 g/mol. Its IUPAC name is (2S)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-[(2S,3R,4R,5S,6R)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-hexanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxypropanoate;triethylazanium.

Molecular Properties

• Compound Name: (2S)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-[(2S,3R,4R,5S,6R)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-hexanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxypropanoate;triethylazanium
• PubChem CID: 139949817
• Molecular Formula: C83H158N3O19P
• Molecular Weight: 1533.15 g/mol
• Exact Mass: 1532.12
• IUPAC Name: (2S)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-[(2S,3R,4R,5S,6R)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-hexanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxypropanoate;triethylazanium
• SMILES: CCCCCCCCCCC[C@H](CC(=O)N[C@H]1[C@@H](OC[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)C(=O)[O-])O[C@H](CO)[C@@H](OP(=O)(O)O)[C@@H]1OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCC)OC(=O)CCCCCCCCC.CC[NH+](CC)CC
• InChI: InChI=1S/C77H143N2O19P.C6H15N/c1-7-13-19-24-29-32-37-40-46-51-62(93-70(84)55-49-43-35-27-22-16-10-4)57-67(81)78-65(76(87)88)61-92-77-73(79-68(82)58-63(52-47-41-38-33-30-25-20-14-8-2)94-71(85)56-50-44-36-28-23-17-11-5)75(74(66(60-80)96-77)98-99(89,90)91)97-72(86)59-64(95-69(83)54-45-18-12-6)53-48-42-39-34-31-26-21-15-9-3;1-4-7(5-2)6-3/h62-66,73-75,77,80H,7-61H2,1-6H3,(H,78,81)(H,79,82)(H,87,88)(H2,89,90,91);4-6H2,1-3H3/t62-,63-,64-,65+,66-,73-,74-,75-,77+;/m1./s1
• InChIKey: VRIDPAMSBOLJQT-OPUGPXMHSA-N
• XLogP: 16.29
• TPSA: 313.42 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 72
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1533.15
LogP ≤ 5	16.29
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

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 (2S)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-[(2S,3R,4R,5S,6R)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-hexanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxypropanoate;triethylazanium?

The IUPAC name of (2S)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-[(2S,3R,4R,5S,6R)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-hexanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxypropanoate;triethylazanium (CID 139949817) is (2S)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-[(2S,3R,4R,5S,6R)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-hexanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxypropanoate;triethylazanium.

What is the SMILES notation for (2S)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-[(2S,3R,4R,5S,6R)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-hexanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxypropanoate;triethylazanium?

The canonical SMILES for (2S)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-[(2S,3R,4R,5S,6R)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-hexanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxypropanoate;triethylazanium is CCCCCCCCCCC[C@H](CC(=O)N[C@H]1[C@@H](OC[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)C(=O)[O-])O[C@H](CO)[C@@H](OP(=O)(O)O)[C@@H]1OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCC)OC(=O)CCCCCCCCC.CC[NH+](CC)CC.

What is the InChIKey of (2S)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-[(2S,3R,4R,5S,6R)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-hexanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxypropanoate;triethylazanium?

The InChIKey is VRIDPAMSBOLJQT-OPUGPXMHSA-N. The full InChI is InChI=1S/C77H143N2O19P.C6H15N/c1-7-13-19-24-29-32-37-40-46-51-62(93-70(84)55-49-43-35-27-22-16-10-4)57-67(81)78-65(76(87)88)61-92-77-73(79-68(82)58-63(52-47-41-38-33-30-25-20-14-8-2)94-71(85)56-50-44-36-28-23-17-11-5)75(74(66(60-80)96-77)98-99(89,90)91)97-72(86)59-64(95-69(83)54-45-18-12-6)53-48-42-39-34-31-26-21-15-9-3;1-4-7(5-2)6-3/h62-66,73-75,77,80H,7-61H2,1-6H3,(H,78,81)(H,79,82)(H,87,88)(H2,89,90,91);4-6H2,1-3H3/t62-,63-,64-,65+,66-,73-,74-,75-,77+;/m1./s1.

What are the key properties of (2S)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-[(2S,3R,4R,5S,6R)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-hexanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxypropanoate;triethylazanium?

(2S)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-[(2S,3R,4R,5S,6R)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-hexanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxypropanoate;triethylazanium has a molecular weight of 1533.15 g/mol, XLogP of 16.29, 72 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-[(2S,3R,4R,5S,6R)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-hexanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxypropanoate;triethylazanium is sourced from PubChem (CID 139949817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).