[(3R)-1-[[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-3,4-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-6-(2-phosphonooxyethoxy)oxan-2-yl]methoxy]-4-hydroxy-6-(hydroxymethyl)-5-phosphonooxyoxan-3-yl]amino]-1-oxotetradecan-3-yl] dodecanoate

C54H104N2O21P2 — CID 25170231

About [(3R)-1-[[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-3,4-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-6-(2-phosphonooxyethoxy)oxan-2-yl]methoxy]-4-hydroxy-6-(hydroxymethyl)-5-phosphonooxyoxan-3-yl]amino]-1-oxotetradecan-3-yl] dodecanoate

[(3R)-1-[[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-3,4-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-6-(2-phosphonooxyethoxy)oxan-2-yl]methoxy]-4-hydroxy-6-(hydroxymethyl)-5-phosphonooxyoxan-3-yl]amino]-1-oxotetradecan-3-yl] dodecanoate (PubChem CID 25170231) has the molecular formula C54H104N2O21P2 and a molecular weight of 1179.37 g/mol. Its IUPAC name is [(3R)-1-[[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-3,4-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-6-(2-phosphonooxyethoxy)oxan-2-yl]methoxy]-4-hydroxy-6-(hydroxymethyl)-5-phosphonooxyoxan-3-yl]amino]-1-oxotetradecan-3-yl] dodecanoate.

Molecular Properties

• Compound Name: [(3R)-1-[[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-3,4-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-6-(2-phosphonooxyethoxy)oxan-2-yl]methoxy]-4-hydroxy-6-(hydroxymethyl)-5-phosphonooxyoxan-3-yl]amino]-1-oxotetradecan-3-yl] dodecanoate
• PubChem CID: 25170231
• Molecular Formula: C54H104N2O21P2
• Molecular Weight: 1179.37 g/mol
• Exact Mass: 1178.66
• IUPAC Name: [(3R)-1-[[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-3,4-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-6-(2-phosphonooxyethoxy)oxan-2-yl]methoxy]-4-hydroxy-6-(hydroxymethyl)-5-phosphonooxyoxan-3-yl]amino]-1-oxotetradecan-3-yl] dodecanoate
• SMILES: CCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OCCOP(=O)(O)O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](OP(=O)(O)O)[C@@H]1O
• InChI: InChI=1S/C54H104N2O21P2/c1-4-7-10-13-16-19-22-25-28-31-40(58)36-44(59)55-47-50(63)49(62)43(76-53(47)71-34-35-73-78(65,66)67)39-72-54-48(51(64)52(42(38-57)75-54)77-79(68,69)70)56-45(60)37-41(32-29-26-23-20-17-14-11-8-5-2)74-46(61)33-30-27-24-21-18-15-12-9-6-3/h40-43,47-54,57-58,62-64H,4-39H2,1-3H3,(H,55,59)(H,56,60)(H2,65,66,67)(H2,68,69,70)/t40-,41-,42-,43-,47-,48-,49-,50-,51-,52-,53+,54-/m1/s1
• InChIKey: NKDXWBJXIHTRGP-LKJVYQNZSA-N
• XLogP: 6.92
• TPSA: 356.09 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 17
• Rotatable Bonds: 48
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1179.37
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	17

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 [(3R)-1-[[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-3,4-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-6-(2-phosphonooxyethoxy)oxan-2-yl]methoxy]-4-hydroxy-6-(hydroxymethyl)-5-phosphonooxyoxan-3-yl]amino]-1-oxotetradecan-3-yl] dodecanoate?

The IUPAC name of [(3R)-1-[[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-3,4-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-6-(2-phosphonooxyethoxy)oxan-2-yl]methoxy]-4-hydroxy-6-(hydroxymethyl)-5-phosphonooxyoxan-3-yl]amino]-1-oxotetradecan-3-yl] dodecanoate (CID 25170231) is [(3R)-1-[[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-3,4-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-6-(2-phosphonooxyethoxy)oxan-2-yl]methoxy]-4-hydroxy-6-(hydroxymethyl)-5-phosphonooxyoxan-3-yl]amino]-1-oxotetradecan-3-yl] dodecanoate.

What is the SMILES notation for [(3R)-1-[[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-3,4-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-6-(2-phosphonooxyethoxy)oxan-2-yl]methoxy]-4-hydroxy-6-(hydroxymethyl)-5-phosphonooxyoxan-3-yl]amino]-1-oxotetradecan-3-yl] dodecanoate?

The canonical SMILES for [(3R)-1-[[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-3,4-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-6-(2-phosphonooxyethoxy)oxan-2-yl]methoxy]-4-hydroxy-6-(hydroxymethyl)-5-phosphonooxyoxan-3-yl]amino]-1-oxotetradecan-3-yl] dodecanoate is CCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OCCOP(=O)(O)O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](OP(=O)(O)O)[C@@H]1O.

What is the InChIKey of [(3R)-1-[[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-3,4-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-6-(2-phosphonooxyethoxy)oxan-2-yl]methoxy]-4-hydroxy-6-(hydroxymethyl)-5-phosphonooxyoxan-3-yl]amino]-1-oxotetradecan-3-yl] dodecanoate?

The InChIKey is NKDXWBJXIHTRGP-LKJVYQNZSA-N. The full InChI is InChI=1S/C54H104N2O21P2/c1-4-7-10-13-16-19-22-25-28-31-40(58)36-44(59)55-47-50(63)49(62)43(76-53(47)71-34-35-73-78(65,66)67)39-72-54-48(51(64)52(42(38-57)75-54)77-79(68,69)70)56-45(60)37-41(32-29-26-23-20-17-14-11-8-5-2)74-46(61)33-30-27-24-21-18-15-12-9-6-3/h40-43,47-54,57-58,62-64H,4-39H2,1-3H3,(H,55,59)(H,56,60)(H2,65,66,67)(H2,68,69,70)/t40-,41-,42-,43-,47-,48-,49-,50-,51-,52-,53+,54-/m1/s1.

What are the key properties of [(3R)-1-[[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-3,4-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-6-(2-phosphonooxyethoxy)oxan-2-yl]methoxy]-4-hydroxy-6-(hydroxymethyl)-5-phosphonooxyoxan-3-yl]amino]-1-oxotetradecan-3-yl] dodecanoate?

[(3R)-1-[[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-3,4-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-6-(2-phosphonooxyethoxy)oxan-2-yl]methoxy]-4-hydroxy-6-(hydroxymethyl)-5-phosphonooxyoxan-3-yl]amino]-1-oxotetradecan-3-yl] dodecanoate has a molecular weight of 1179.37 g/mol, XLogP of 6.92, 48 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-3,4-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-6-(2-phosphonooxyethoxy)oxan-2-yl]methoxy]-4-hydroxy-6-(hydroxymethyl)-5-phosphonooxyoxan-3-yl]amino]-1-oxotetradecan-3-yl] dodecanoate is sourced from PubChem (CID 25170231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).