[(2R,3S,4R,5R,6R)-3-hydroxy-2-(hydroxymethyl)-6-[[(2R,3S,4R,5R,6S)-4-[(3R)-3-hydroxytetradecanoyl]oxy-6-[hydroxy-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyphosphoryl]oxy-3-phosphonooxy-5-[[(3R)-3-tetradecanoyloxyhexadecanoyl]amino]oxan-2-yl]methoxy]-5-[[(3R)-3-tetradecanoyloxyhexadecanoyl]amino]oxan-4-yl] (3R)-3-hydroxytetradecanoate

C105H198N2O29P2 — CID 102531317

About [(2R,3S,4R,5R,6R)-3-hydroxy-2-(hydroxymethyl)-6-[[(2R,3S,4R,5R,6S)-4-[(3R)-3-hydroxytetradecanoyl]oxy-6-[hydroxy-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyphosphoryl]oxy-3-phosphonooxy-5-[[(3R)-3-tetradecanoyloxyhexadecanoyl]amino]oxan-2-yl]methoxy]-5-[[(3R)-3-tetradecanoyloxyhexadecanoyl]amino]oxan-4-yl] (3R)-3-hydroxytetradecanoate

[(2R,3S,4R,5R,6R)-3-hydroxy-2-(hydroxymethyl)-6-[[(2R,3S,4R,5R,6S)-4-[(3R)-3-hydroxytetradecanoyl]oxy-6-[hydroxy-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyphosphoryl]oxy-3-phosphonooxy-5-[[(3R)-3-tetradecanoyloxyhexadecanoyl]amino]oxan-2-yl]methoxy]-5-[[(3R)-3-tetradecanoyloxyhexadecanoyl]amino]oxan-4-yl] (3R)-3-hydroxytetradecanoate (PubChem CID 102531317) has the molecular formula C105H198N2O29P2 and a molecular weight of 2014.67 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-3-hydroxy-2-(hydroxymethyl)-6-[[(2R,3S,4R,5R,6S)-4-[(3R)-3-hydroxytetradecanoyl]oxy-6-[hydroxy-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyphosphoryl]oxy-3-phosphonooxy-5-[[(3R)-3-tetradecanoyloxyhexadecanoyl]amino]oxan-2-yl]methoxy]-5-[[(3R)-3-tetradecanoyloxyhexadecanoyl]amino]oxan-4-yl] (3R)-3-hydroxytetradecanoate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6R)-3-hydroxy-2-(hydroxymethyl)-6-[[(2R,3S,4R,5R,6S)-4-[(3R)-3-hydroxytetradecanoyl]oxy-6-[hydroxy-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyphosphoryl]oxy-3-phosphonooxy-5-[[(3R)-3-tetradecanoyloxyhexadecanoyl]amino]oxan-2-yl]methoxy]-5-[[(3R)-3-tetradecanoyloxyhexadecanoyl]amino]oxan-4-yl] (3R)-3-hydroxytetradecanoate
• PubChem CID: 102531317
• Molecular Formula: C105H198N2O29P2
• Molecular Weight: 2014.67 g/mol
• Exact Mass: 2013.36
• IUPAC Name: [(2R,3S,4R,5R,6R)-3-hydroxy-2-(hydroxymethyl)-6-[[(2R,3S,4R,5R,6S)-4-[(3R)-3-hydroxytetradecanoyl]oxy-6-[hydroxy-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyphosphoryl]oxy-3-phosphonooxy-5-[[(3R)-3-tetradecanoyloxyhexadecanoyl]amino]oxan-2-yl]methoxy]-5-[[(3R)-3-tetradecanoyloxyhexadecanoyl]amino]oxan-4-yl] (3R)-3-hydroxytetradecanoate
• SMILES: CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCCC)CC(=O)N[C@H]1[C@H](OP(=O)(O)O[C@H]2OC[C@H](O)[C@H](O)[C@H]2O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@@H](CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H](OP(=O)(O)O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC
• InChI: InChI=1S/C105H198N2O29P2/c1-7-13-19-25-31-37-41-47-53-59-65-71-84(128-91(114)73-67-61-55-49-43-39-33-27-21-15-9-3)77-89(112)106-95-101(132-93(116)75-82(109)69-63-57-51-45-35-29-23-17-11-5)98(119)87(79-108)130-103(95)127-81-88-100(134-137(121,122)123)102(133-94(117)76-83(110)70-64-58-52-46-36-30-24-18-12-6)96(104(131-88)135-138(124,125)136-105-99(120)97(118)86(111)80-126-105)107-90(113)78-85(72-66-60-54-48-42-38-32-26-20-14-8-2)129-92(115)74-68-62-56-50-44-40-34-28-22-16-10-4/h82-88,95-105,108-111,118-120H,7-81H2,1-6H3,(H,106,112)(H,107,113)(H,124,125)(H2,121,122,123)/t82-,83-,84-,85-,86+,87-,88-,95-,96-,97+,98-,99-,100-,101-,102-,103-,104+,105-/m1/s1
• InChIKey: MZBDDUQCUSYPLG-SIGQEFAYSA-N
• XLogP: 21.40
• TPSA: 464.45 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 26
• Rotatable Bonds: 92
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2014.67
LogP ≤ 5	21.40
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	26

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,3S,4R,5R,6R)-3-hydroxy-2-(hydroxymethyl)-6-[[(2R,3S,4R,5R,6S)-4-[(3R)-3-hydroxytetradecanoyl]oxy-6-[hydroxy-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyphosphoryl]oxy-3-phosphonooxy-5-[[(3R)-3-tetradecanoyloxyhexadecanoyl]amino]oxan-2-yl]methoxy]-5-[[(3R)-3-tetradecanoyloxyhexadecanoyl]amino]oxan-4-yl] (3R)-3-hydroxytetradecanoate?

The IUPAC name of [(2R,3S,4R,5R,6R)-3-hydroxy-2-(hydroxymethyl)-6-[[(2R,3S,4R,5R,6S)-4-[(3R)-3-hydroxytetradecanoyl]oxy-6-[hydroxy-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyphosphoryl]oxy-3-phosphonooxy-5-[[(3R)-3-tetradecanoyloxyhexadecanoyl]amino]oxan-2-yl]methoxy]-5-[[(3R)-3-tetradecanoyloxyhexadecanoyl]amino]oxan-4-yl] (3R)-3-hydroxytetradecanoate (CID 102531317) is [(2R,3S,4R,5R,6R)-3-hydroxy-2-(hydroxymethyl)-6-[[(2R,3S,4R,5R,6S)-4-[(3R)-3-hydroxytetradecanoyl]oxy-6-[hydroxy-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyphosphoryl]oxy-3-phosphonooxy-5-[[(3R)-3-tetradecanoyloxyhexadecanoyl]amino]oxan-2-yl]methoxy]-5-[[(3R)-3-tetradecanoyloxyhexadecanoyl]amino]oxan-4-yl] (3R)-3-hydroxytetradecanoate.

What is the SMILES notation for [(2R,3S,4R,5R,6R)-3-hydroxy-2-(hydroxymethyl)-6-[[(2R,3S,4R,5R,6S)-4-[(3R)-3-hydroxytetradecanoyl]oxy-6-[hydroxy-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyphosphoryl]oxy-3-phosphonooxy-5-[[(3R)-3-tetradecanoyloxyhexadecanoyl]amino]oxan-2-yl]methoxy]-5-[[(3R)-3-tetradecanoyloxyhexadecanoyl]amino]oxan-4-yl] (3R)-3-hydroxytetradecanoate?

The canonical SMILES for [(2R,3S,4R,5R,6R)-3-hydroxy-2-(hydroxymethyl)-6-[[(2R,3S,4R,5R,6S)-4-[(3R)-3-hydroxytetradecanoyl]oxy-6-[hydroxy-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyphosphoryl]oxy-3-phosphonooxy-5-[[(3R)-3-tetradecanoyloxyhexadecanoyl]amino]oxan-2-yl]methoxy]-5-[[(3R)-3-tetradecanoyloxyhexadecanoyl]amino]oxan-4-yl] (3R)-3-hydroxytetradecanoate is CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCCC)CC(=O)N[C@H]1[C@H](OP(=O)(O)O[C@H]2OC[C@H](O)[C@H](O)[C@H]2O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@@H](CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H](OP(=O)(O)O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC.

What is the InChIKey of [(2R,3S,4R,5R,6R)-3-hydroxy-2-(hydroxymethyl)-6-[[(2R,3S,4R,5R,6S)-4-[(3R)-3-hydroxytetradecanoyl]oxy-6-[hydroxy-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyphosphoryl]oxy-3-phosphonooxy-5-[[(3R)-3-tetradecanoyloxyhexadecanoyl]amino]oxan-2-yl]methoxy]-5-[[(3R)-3-tetradecanoyloxyhexadecanoyl]amino]oxan-4-yl] (3R)-3-hydroxytetradecanoate?

The InChIKey is MZBDDUQCUSYPLG-SIGQEFAYSA-N. The full InChI is InChI=1S/C105H198N2O29P2/c1-7-13-19-25-31-37-41-47-53-59-65-71-84(128-91(114)73-67-61-55-49-43-39-33-27-21-15-9-3)77-89(112)106-95-101(132-93(116)75-82(109)69-63-57-51-45-35-29-23-17-11-5)98(119)87(79-108)130-103(95)127-81-88-100(134-137(121,122)123)102(133-94(117)76-83(110)70-64-58-52-46-36-30-24-18-12-6)96(104(131-88)135-138(124,125)136-105-99(120)97(118)86(111)80-126-105)107-90(113)78-85(72-66-60-54-48-42-38-32-26-20-14-8-2)129-92(115)74-68-62-56-50-44-40-34-28-22-16-10-4/h82-88,95-105,108-111,118-120H,7-81H2,1-6H3,(H,106,112)(H,107,113)(H,124,125)(H2,121,122,123)/t82-,83-,84-,85-,86+,87-,88-,95-,96-,97+,98-,99-,100-,101-,102-,103-,104+,105-/m1/s1.

What are the key properties of [(2R,3S,4R,5R,6R)-3-hydroxy-2-(hydroxymethyl)-6-[[(2R,3S,4R,5R,6S)-4-[(3R)-3-hydroxytetradecanoyl]oxy-6-[hydroxy-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyphosphoryl]oxy-3-phosphonooxy-5-[[(3R)-3-tetradecanoyloxyhexadecanoyl]amino]oxan-2-yl]methoxy]-5-[[(3R)-3-tetradecanoyloxyhexadecanoyl]amino]oxan-4-yl] (3R)-3-hydroxytetradecanoate?

[(2R,3S,4R,5R,6R)-3-hydroxy-2-(hydroxymethyl)-6-[[(2R,3S,4R,5R,6S)-4-[(3R)-3-hydroxytetradecanoyl]oxy-6-[hydroxy-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyphosphoryl]oxy-3-phosphonooxy-5-[[(3R)-3-tetradecanoyloxyhexadecanoyl]amino]oxan-2-yl]methoxy]-5-[[(3R)-3-tetradecanoyloxyhexadecanoyl]amino]oxan-4-yl] (3R)-3-hydroxytetradecanoate has a molecular weight of 2014.67 g/mol, XLogP of 21.40, 92 rotatable bonds, 12 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6R)-3-hydroxy-2-(hydroxymethyl)-6-[[(2R,3S,4R,5R,6S)-4-[(3R)-3-hydroxytetradecanoyl]oxy-6-[hydroxy-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyphosphoryl]oxy-3-phosphonooxy-5-[[(3R)-3-tetradecanoyloxyhexadecanoyl]amino]oxan-2-yl]methoxy]-5-[[(3R)-3-tetradecanoyloxyhexadecanoyl]amino]oxan-4-yl] (3R)-3-hydroxytetradecanoate is sourced from PubChem (CID 102531317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).