[(2R,3S,4R,5R,6S)-2-[[(2R,3R,4R,5S,6R)-5-[[2-aminoethoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-6-(hydroxymethyl)-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-3,6-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-4-yl] (3R)-3-hydroxytetradecanoate

C96H183N3O25P2 — CID 171123646

About [(2R,3S,4R,5R,6S)-2-[[(2R,3R,4R,5S,6R)-5-[[2-aminoethoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-6-(hydroxymethyl)-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-3,6-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-4-yl] (3R)-3-hydroxytetradecanoate

[(2R,3S,4R,5R,6S)-2-[[(2R,3R,4R,5S,6R)-5-[[2-aminoethoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-6-(hydroxymethyl)-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-3,6-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-4-yl] (3R)-3-hydroxytetradecanoate (PubChem CID 171123646) has the molecular formula C96H183N3O25P2 and a molecular weight of 1841.46 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-2-[[(2R,3R,4R,5S,6R)-5-[[2-aminoethoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-6-(hydroxymethyl)-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-3,6-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-4-yl] (3R)-3-hydroxytetradecanoate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6S)-2-[[(2R,3R,4R,5S,6R)-5-[[2-aminoethoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-6-(hydroxymethyl)-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-3,6-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-4-yl] (3R)-3-hydroxytetradecanoate
• PubChem CID: 171123646
• Molecular Formula: C96H183N3O25P2
• Molecular Weight: 1841.46 g/mol
• Exact Mass: 1840.26
• IUPAC Name: [(2R,3S,4R,5R,6S)-2-[[(2R,3R,4R,5S,6R)-5-[[2-aminoethoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-6-(hydroxymethyl)-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-3,6-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-4-yl] (3R)-3-hydroxytetradecanoate
• SMILES: CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO)[C@H]1OP(=O)(O)OP(=O)(O)OCCN
• InChI: InChI=1S/C96H183N3O25P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-86(106)118-80(66-60-54-48-42-35-29-23-17-11-5)74-88(108)122-94-90(99-84(104)73-79(65-59-53-47-41-34-28-22-16-10-4)117-85(105)67-61-55-49-43-36-30-24-18-12-6)96(120-81(75-100)92(94)123-126(113,114)124-125(111,112)116-70-69-97)115-76-82-91(109)93(121-87(107)72-78(102)64-58-52-46-40-33-27-21-15-9-3)89(95(110)119-82)98-83(103)71-77(101)63-57-51-45-39-32-26-20-14-8-2/h77-82,89-96,100-102,109-110H,7-76,97H2,1-6H3,(H,98,103)(H,99,104)(H,111,112)(H,113,114)/t77-,78-,79-,80-,81-,82-,89-,90-,91-,92-,93-,94-,95+,96-/m1/s1
• InChIKey: YIGPEGJHDSXJQP-OPYGSFAOSA-N
• XLogP: 20.58
• TPSA: 420.55 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 24
• Rotatable Bonds: 87
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1841.46
LogP ≤ 5	20.58
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	24

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,6S)-2-[[(2R,3R,4R,5S,6R)-5-[[2-aminoethoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-6-(hydroxymethyl)-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-3,6-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-4-yl] (3R)-3-hydroxytetradecanoate?

The IUPAC name of [(2R,3S,4R,5R,6S)-2-[[(2R,3R,4R,5S,6R)-5-[[2-aminoethoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-6-(hydroxymethyl)-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-3,6-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-4-yl] (3R)-3-hydroxytetradecanoate (CID 171123646) is [(2R,3S,4R,5R,6S)-2-[[(2R,3R,4R,5S,6R)-5-[[2-aminoethoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-6-(hydroxymethyl)-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-3,6-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-4-yl] (3R)-3-hydroxytetradecanoate.

What is the SMILES notation for [(2R,3S,4R,5R,6S)-2-[[(2R,3R,4R,5S,6R)-5-[[2-aminoethoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-6-(hydroxymethyl)-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-3,6-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-4-yl] (3R)-3-hydroxytetradecanoate?

The canonical SMILES for [(2R,3S,4R,5R,6S)-2-[[(2R,3R,4R,5S,6R)-5-[[2-aminoethoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-6-(hydroxymethyl)-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-3,6-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-4-yl] (3R)-3-hydroxytetradecanoate is CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO)[C@H]1OP(=O)(O)OP(=O)(O)OCCN.

What is the InChIKey of [(2R,3S,4R,5R,6S)-2-[[(2R,3R,4R,5S,6R)-5-[[2-aminoethoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-6-(hydroxymethyl)-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-3,6-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-4-yl] (3R)-3-hydroxytetradecanoate?

The InChIKey is YIGPEGJHDSXJQP-OPYGSFAOSA-N. The full InChI is InChI=1S/C96H183N3O25P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-86(106)118-80(66-60-54-48-42-35-29-23-17-11-5)74-88(108)122-94-90(99-84(104)73-79(65-59-53-47-41-34-28-22-16-10-4)117-85(105)67-61-55-49-43-36-30-24-18-12-6)96(120-81(75-100)92(94)123-126(113,114)124-125(111,112)116-70-69-97)115-76-82-91(109)93(121-87(107)72-78(102)64-58-52-46-40-33-27-21-15-9-3)89(95(110)119-82)98-83(103)71-77(101)63-57-51-45-39-32-26-20-14-8-2/h77-82,89-96,100-102,109-110H,7-76,97H2,1-6H3,(H,98,103)(H,99,104)(H,111,112)(H,113,114)/t77-,78-,79-,80-,81-,82-,89-,90-,91-,92-,93-,94-,95+,96-/m1/s1.

What are the key properties of [(2R,3S,4R,5R,6S)-2-[[(2R,3R,4R,5S,6R)-5-[[2-aminoethoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-6-(hydroxymethyl)-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-3,6-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-4-yl] (3R)-3-hydroxytetradecanoate?

[(2R,3S,4R,5R,6S)-2-[[(2R,3R,4R,5S,6R)-5-[[2-aminoethoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-6-(hydroxymethyl)-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-3,6-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-4-yl] (3R)-3-hydroxytetradecanoate has a molecular weight of 1841.46 g/mol, XLogP of 20.58, 87 rotatable bonds, 10 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6S)-2-[[(2R,3R,4R,5S,6R)-5-[[2-aminoethoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-6-(hydroxymethyl)-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-3,6-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-4-yl] (3R)-3-hydroxytetradecanoate is sourced from PubChem (CID 171123646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).