[(2R,4R,5S,6R)-3-[bis[(3R)-3-tetradecanoyloxytetradecanoyl]amino]-2-hydroxy-6-(hydroxymethyl)-5-phosphonooxy-3-(pyrrolidin-1-ylmethyl)oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate

C95H179N2O17P — CID 90936849

About [(2R,4R,5S,6R)-3-[bis[(3R)-3-tetradecanoyloxytetradecanoyl]amino]-2-hydroxy-6-(hydroxymethyl)-5-phosphonooxy-3-(pyrrolidin-1-ylmethyl)oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate

[(2R,4R,5S,6R)-3-[bis[(3R)-3-tetradecanoyloxytetradecanoyl]amino]-2-hydroxy-6-(hydroxymethyl)-5-phosphonooxy-3-(pyrrolidin-1-ylmethyl)oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate (PubChem CID 90936849) has the molecular formula C95H179N2O17P and a molecular weight of 1652.45 g/mol. Its IUPAC name is [(2R,4R,5S,6R)-3-[bis[(3R)-3-tetradecanoyloxytetradecanoyl]amino]-2-hydroxy-6-(hydroxymethyl)-5-phosphonooxy-3-(pyrrolidin-1-ylmethyl)oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate.

Molecular Properties

• Compound Name: [(2R,4R,5S,6R)-3-[bis[(3R)-3-tetradecanoyloxytetradecanoyl]amino]-2-hydroxy-6-(hydroxymethyl)-5-phosphonooxy-3-(pyrrolidin-1-ylmethyl)oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate
• PubChem CID: 90936849
• Molecular Formula: C95H179N2O17P
• Molecular Weight: 1652.45 g/mol
• Exact Mass: 1651.29
• IUPAC Name: [(2R,4R,5S,6R)-3-[bis[(3R)-3-tetradecanoyloxytetradecanoyl]amino]-2-hydroxy-6-(hydroxymethyl)-5-phosphonooxy-3-(pyrrolidin-1-ylmethyl)oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate
• SMILES: CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](CO)O[C@@H](O)C1(CN1CCCC1)N(C(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)C(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC
• InChI: InChI=1S/C95H179N2O17P/c1-7-13-19-25-31-37-40-46-52-58-64-72-88(101)109-82(69-61-55-49-43-34-28-22-16-10-4)77-86(99)97(87(100)78-83(70-62-56-50-44-35-29-23-17-11-5)110-89(102)73-65-59-53-47-41-38-32-26-20-14-8-2)95(81-96-75-67-68-76-96)93(92(114-115(106,107)108)85(80-98)112-94(95)105)113-91(104)79-84(71-63-57-51-45-36-30-24-18-12-6)111-90(103)74-66-60-54-48-42-39-33-27-21-15-9-3/h82-85,92-94,98,105H,7-81H2,1-6H3,(H2,106,107,108)/t82-,83-,84-,85-,92-,93+,94-,95?/m1/s1
• InChIKey: RNWXONHTXSERFN-ZNUSJNAXSA-N
• XLogP: 25.05
• TPSA: 262.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 82
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1652.45
LogP ≤ 5	25.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

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 [(2R,4R,5S,6R)-3-[bis[(3R)-3-tetradecanoyloxytetradecanoyl]amino]-2-hydroxy-6-(hydroxymethyl)-5-phosphonooxy-3-(pyrrolidin-1-ylmethyl)oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate?

The IUPAC name of [(2R,4R,5S,6R)-3-[bis[(3R)-3-tetradecanoyloxytetradecanoyl]amino]-2-hydroxy-6-(hydroxymethyl)-5-phosphonooxy-3-(pyrrolidin-1-ylmethyl)oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate (CID 90936849) is [(2R,4R,5S,6R)-3-[bis[(3R)-3-tetradecanoyloxytetradecanoyl]amino]-2-hydroxy-6-(hydroxymethyl)-5-phosphonooxy-3-(pyrrolidin-1-ylmethyl)oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate.

What is the SMILES notation for [(2R,4R,5S,6R)-3-[bis[(3R)-3-tetradecanoyloxytetradecanoyl]amino]-2-hydroxy-6-(hydroxymethyl)-5-phosphonooxy-3-(pyrrolidin-1-ylmethyl)oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate?

The canonical SMILES for [(2R,4R,5S,6R)-3-[bis[(3R)-3-tetradecanoyloxytetradecanoyl]amino]-2-hydroxy-6-(hydroxymethyl)-5-phosphonooxy-3-(pyrrolidin-1-ylmethyl)oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate is CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](CO)O[C@@H](O)C1(CN1CCCC1)N(C(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)C(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC.

What is the InChIKey of [(2R,4R,5S,6R)-3-[bis[(3R)-3-tetradecanoyloxytetradecanoyl]amino]-2-hydroxy-6-(hydroxymethyl)-5-phosphonooxy-3-(pyrrolidin-1-ylmethyl)oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate?

The InChIKey is RNWXONHTXSERFN-ZNUSJNAXSA-N. The full InChI is InChI=1S/C95H179N2O17P/c1-7-13-19-25-31-37-40-46-52-58-64-72-88(101)109-82(69-61-55-49-43-34-28-22-16-10-4)77-86(99)97(87(100)78-83(70-62-56-50-44-35-29-23-17-11-5)110-89(102)73-65-59-53-47-41-38-32-26-20-14-8-2)95(81-96-75-67-68-76-96)93(92(114-115(106,107)108)85(80-98)112-94(95)105)113-91(104)79-84(71-63-57-51-45-36-30-24-18-12-6)111-90(103)74-66-60-54-48-42-39-33-27-21-15-9-3/h82-85,92-94,98,105H,7-81H2,1-6H3,(H2,106,107,108)/t82-,83-,84-,85-,92-,93+,94-,95?/m1/s1.

What are the key properties of [(2R,4R,5S,6R)-3-[bis[(3R)-3-tetradecanoyloxytetradecanoyl]amino]-2-hydroxy-6-(hydroxymethyl)-5-phosphonooxy-3-(pyrrolidin-1-ylmethyl)oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate?

[(2R,4R,5S,6R)-3-[bis[(3R)-3-tetradecanoyloxytetradecanoyl]amino]-2-hydroxy-6-(hydroxymethyl)-5-phosphonooxy-3-(pyrrolidin-1-ylmethyl)oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate has a molecular weight of 1652.45 g/mol, XLogP of 25.05, 82 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4R,5S,6R)-3-[bis[(3R)-3-tetradecanoyloxytetradecanoyl]amino]-2-hydroxy-6-(hydroxymethyl)-5-phosphonooxy-3-(pyrrolidin-1-ylmethyl)oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate is sourced from PubChem (CID 90936849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).