[(4R,5S)-6-[[(2R,4R)-4-(3-dodecanoyloxytetradecanoyloxy)-5-hydroxy-6-(hydroxymethyl)-3-(3-hydroxytetradecanoylamino)oxan-2-yl]oxymethyl]-3-(3-hexadecanoyloxytetradecanoylamino)-5-hydroxy-4-(3-hydroxytetradecanoyloxy)oxan-2-yl]oxy-methylphosphinic acid;[(4R,5S)-3-(3-hexadecanoyloxytetradecanoylamino)-6-[[(2R,4R)-4-(3-hexadecanoyloxytetradecanoyloxy)-5-hydroxy-6-(hydroxymethyl)-3-(3-hydroxytetradecanoylamino)oxan-2-yl]oxymethyl]-5-hydroxy-4-(3-hydroxytetradecanoyloxy)oxan-2-yl]oxy-methylphosphinic acid

C198H374N4O42P2 — CID 167670668

About [(4R,5S)-6-[[(2R,4R)-4-(3-dodecanoyloxytetradecanoyloxy)-5-hydroxy-6-(hydroxymethyl)-3-(3-hydroxytetradecanoylamino)oxan-2-yl]oxymethyl]-3-(3-hexadecanoyloxytetradecanoylamino)-5-hydroxy-4-(3-hydroxytetradecanoyloxy)oxan-2-yl]oxy-methylphosphinic acid;[(4R,5S)-3-(3-hexadecanoyloxytetradecanoylamino)-6-[[(2R,4R)-4-(3-hexadecanoyloxytetradecanoyloxy)-5-hydroxy-6-(hydroxymethyl)-3-(3-hydroxytetradecanoylamino)oxan-2-yl]oxymethyl]-5-hydroxy-4-(3-hydroxytetradecanoyloxy)oxan-2-yl]oxy-methylphosphinic acid

[(4R,5S)-6-[[(2R,4R)-4-(3-dodecanoyloxytetradecanoyloxy)-5-hydroxy-6-(hydroxymethyl)-3-(3-hydroxytetradecanoylamino)oxan-2-yl]oxymethyl]-3-(3-hexadecanoyloxytetradecanoylamino)-5-hydroxy-4-(3-hydroxytetradecanoyloxy)oxan-2-yl]oxy-methylphosphinic acid;[(4R,5S)-3-(3-hexadecanoyloxytetradecanoylamino)-6-[[(2R,4R)-4-(3-hexadecanoyloxytetradecanoyloxy)-5-hydroxy-6-(hydroxymethyl)-3-(3-hydroxytetradecanoylamino)oxan-2-yl]oxymethyl]-5-hydroxy-4-(3-hydroxytetradecanoyloxy)oxan-2-yl]oxy-methylphosphinic acid (PubChem CID 167670668) has the molecular formula C198H374N4O42P2 and a molecular weight of 3545.10 g/mol. Its IUPAC name is [(4R,5S)-6-[[(2R,4R)-4-(3-dodecanoyloxytetradecanoyloxy)-5-hydroxy-6-(hydroxymethyl)-3-(3-hydroxytetradecanoylamino)oxan-2-yl]oxymethyl]-3-(3-hexadecanoyloxytetradecanoylamino)-5-hydroxy-4-(3-hydroxytetradecanoyloxy)oxan-2-yl]oxy-methylphosphinic acid;[(4R,5S)-3-(3-hexadecanoyloxytetradecanoylamino)-6-[[(2R,4R)-4-(3-hexadecanoyloxytetradecanoyloxy)-5-hydroxy-6-(hydroxymethyl)-3-(3-hydroxytetradecanoylamino)oxan-2-yl]oxymethyl]-5-hydroxy-4-(3-hydroxytetradecanoyloxy)oxan-2-yl]oxy-methylphosphinic acid.

Molecular Properties

• Compound Name: [(4R,5S)-6-[[(2R,4R)-4-(3-dodecanoyloxytetradecanoyloxy)-5-hydroxy-6-(hydroxymethyl)-3-(3-hydroxytetradecanoylamino)oxan-2-yl]oxymethyl]-3-(3-hexadecanoyloxytetradecanoylamino)-5-hydroxy-4-(3-hydroxytetradecanoyloxy)oxan-2-yl]oxy-methylphosphinic acid;[(4R,5S)-3-(3-hexadecanoyloxytetradecanoylamino)-6-[[(2R,4R)-4-(3-hexadecanoyloxytetradecanoyloxy)-5-hydroxy-6-(hydroxymethyl)-3-(3-hydroxytetradecanoylamino)oxan-2-yl]oxymethyl]-5-hydroxy-4-(3-hydroxytetradecanoyloxy)oxan-2-yl]oxy-methylphosphinic acid
• PubChem CID: 167670668
• Molecular Formula: C198H374N4O42P2
• Molecular Weight: 3545.10 g/mol
• Exact Mass: 3542.67
• IUPAC Name: [(4R,5S)-6-[[(2R,4R)-4-(3-dodecanoyloxytetradecanoyloxy)-5-hydroxy-6-(hydroxymethyl)-3-(3-hydroxytetradecanoylamino)oxan-2-yl]oxymethyl]-3-(3-hexadecanoyloxytetradecanoylamino)-5-hydroxy-4-(3-hydroxytetradecanoyloxy)oxan-2-yl]oxy-methylphosphinic acid;[(4R,5S)-3-(3-hexadecanoyloxytetradecanoylamino)-6-[[(2R,4R)-4-(3-hexadecanoyloxytetradecanoyloxy)-5-hydroxy-6-(hydroxymethyl)-3-(3-hydroxytetradecanoylamino)oxan-2-yl]oxymethyl]-5-hydroxy-4-(3-hydroxytetradecanoyloxy)oxan-2-yl]oxy-methylphosphinic acid
• SMILES: CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)NC1C(OP(C)(=O)O)OC(CO[C@@H]2OC(CO)C(O)[C@H](OC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)C2NC(=O)CC(O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)CC(O)CCCCCCCCCCC.CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)NC1C(OP(C)(=O)O)OC(CO[C@@H]2OC(CO)C(O)[C@H](OC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C2NC(=O)CC(O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)CC(O)CCCCCCCCCCC
• InChI: InChI=1S/C101H191N2O21P.C97H183N2O21P/c1-8-14-20-26-32-38-40-42-44-50-56-62-68-74-90(109)118-84(72-66-60-54-48-36-30-24-18-12-5)78-89(108)103-95-99(122-92(111)77-83(106)71-65-59-53-47-35-29-23-17-11-4)97(114)87(121-101(95)124-125(7,115)116)81-117-100-94(102-88(107)76-82(105)70-64-58-52-46-34-28-22-16-10-3)98(96(113)86(80-104)120-100)123-93(112)79-85(73-67-61-55-49-37-31-25-19-13-6)119-91(110)75-69-63-57-51-45-43-41-39-33-27-21-15-9-2;1-8-14-20-26-32-38-39-40-41-47-53-59-64-70-86(105)114-80(68-62-56-50-44-35-29-23-17-11-4)74-85(104)99-91-95(118-88(107)73-79(102)67-61-55-49-43-34-28-22-16-10-3)93(110)83(117-97(91)120-121(7,111)112)77-113-96-90(98-84(103)72-78(101)66-60-54-48-42-33-27-21-15-9-2)94(92(109)82(76-100)116-96)119-89(108)75-81(69-63-57-51-45-36-30-24-18-12-5)115-87(106)71-65-58-52-46-37-31-25-19-13-6/h82-87,94-101,104-106,113-114H,8-81H2,1-7H3,(H,102,107)(H,103,108)(H,115,116);78-83,90-97,100-102,109-110H,8-77H2,1-7H3,(H,98,103)(H,99,104)(H,111,112)/t82?,83?,84?,85?,86?,87?,94?,95?,96?,97-,98-,99-,100-,101?;78?,79?,80?,81?,82?,83?,90?,91?,92?,93-,94-,95-,96-,97?/m11/s1
• InChIKey: UBHJDKNMGBAJCH-SIWWOVFESA-N
• XLogP: 45.53
• TPSA: 677.54 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 40
• Rotatable Bonds: 172
• Heavy Atoms: 246
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3545.10
LogP ≤ 5	45.53
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	40

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 [(4R,5S)-6-[[(2R,4R)-4-(3-dodecanoyloxytetradecanoyloxy)-5-hydroxy-6-(hydroxymethyl)-3-(3-hydroxytetradecanoylamino)oxan-2-yl]oxymethyl]-3-(3-hexadecanoyloxytetradecanoylamino)-5-hydroxy-4-(3-hydroxytetradecanoyloxy)oxan-2-yl]oxy-methylphosphinic acid;[(4R,5S)-3-(3-hexadecanoyloxytetradecanoylamino)-6-[[(2R,4R)-4-(3-hexadecanoyloxytetradecanoyloxy)-5-hydroxy-6-(hydroxymethyl)-3-(3-hydroxytetradecanoylamino)oxan-2-yl]oxymethyl]-5-hydroxy-4-(3-hydroxytetradecanoyloxy)oxan-2-yl]oxy-methylphosphinic acid?

The IUPAC name of [(4R,5S)-6-[[(2R,4R)-4-(3-dodecanoyloxytetradecanoyloxy)-5-hydroxy-6-(hydroxymethyl)-3-(3-hydroxytetradecanoylamino)oxan-2-yl]oxymethyl]-3-(3-hexadecanoyloxytetradecanoylamino)-5-hydroxy-4-(3-hydroxytetradecanoyloxy)oxan-2-yl]oxy-methylphosphinic acid;[(4R,5S)-3-(3-hexadecanoyloxytetradecanoylamino)-6-[[(2R,4R)-4-(3-hexadecanoyloxytetradecanoyloxy)-5-hydroxy-6-(hydroxymethyl)-3-(3-hydroxytetradecanoylamino)oxan-2-yl]oxymethyl]-5-hydroxy-4-(3-hydroxytetradecanoyloxy)oxan-2-yl]oxy-methylphosphinic acid (CID 167670668) is [(4R,5S)-6-[[(2R,4R)-4-(3-dodecanoyloxytetradecanoyloxy)-5-hydroxy-6-(hydroxymethyl)-3-(3-hydroxytetradecanoylamino)oxan-2-yl]oxymethyl]-3-(3-hexadecanoyloxytetradecanoylamino)-5-hydroxy-4-(3-hydroxytetradecanoyloxy)oxan-2-yl]oxy-methylphosphinic acid;[(4R,5S)-3-(3-hexadecanoyloxytetradecanoylamino)-6-[[(2R,4R)-4-(3-hexadecanoyloxytetradecanoyloxy)-5-hydroxy-6-(hydroxymethyl)-3-(3-hydroxytetradecanoylamino)oxan-2-yl]oxymethyl]-5-hydroxy-4-(3-hydroxytetradecanoyloxy)oxan-2-yl]oxy-methylphosphinic acid.

What is the SMILES notation for [(4R,5S)-6-[[(2R,4R)-4-(3-dodecanoyloxytetradecanoyloxy)-5-hydroxy-6-(hydroxymethyl)-3-(3-hydroxytetradecanoylamino)oxan-2-yl]oxymethyl]-3-(3-hexadecanoyloxytetradecanoylamino)-5-hydroxy-4-(3-hydroxytetradecanoyloxy)oxan-2-yl]oxy-methylphosphinic acid;[(4R,5S)-3-(3-hexadecanoyloxytetradecanoylamino)-6-[[(2R,4R)-4-(3-hexadecanoyloxytetradecanoyloxy)-5-hydroxy-6-(hydroxymethyl)-3-(3-hydroxytetradecanoylamino)oxan-2-yl]oxymethyl]-5-hydroxy-4-(3-hydroxytetradecanoyloxy)oxan-2-yl]oxy-methylphosphinic acid?

The canonical SMILES for [(4R,5S)-6-[[(2R,4R)-4-(3-dodecanoyloxytetradecanoyloxy)-5-hydroxy-6-(hydroxymethyl)-3-(3-hydroxytetradecanoylamino)oxan-2-yl]oxymethyl]-3-(3-hexadecanoyloxytetradecanoylamino)-5-hydroxy-4-(3-hydroxytetradecanoyloxy)oxan-2-yl]oxy-methylphosphinic acid;[(4R,5S)-3-(3-hexadecanoyloxytetradecanoylamino)-6-[[(2R,4R)-4-(3-hexadecanoyloxytetradecanoyloxy)-5-hydroxy-6-(hydroxymethyl)-3-(3-hydroxytetradecanoylamino)oxan-2-yl]oxymethyl]-5-hydroxy-4-(3-hydroxytetradecanoyloxy)oxan-2-yl]oxy-methylphosphinic acid is CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)NC1C(OP(C)(=O)O)OC(CO[C@@H]2OC(CO)C(O)[C@H](OC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)C2NC(=O)CC(O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)CC(O)CCCCCCCCCCC.CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)NC1C(OP(C)(=O)O)OC(CO[C@@H]2OC(CO)C(O)[C@H](OC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C2NC(=O)CC(O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)CC(O)CCCCCCCCCCC.

What is the InChIKey of [(4R,5S)-6-[[(2R,4R)-4-(3-dodecanoyloxytetradecanoyloxy)-5-hydroxy-6-(hydroxymethyl)-3-(3-hydroxytetradecanoylamino)oxan-2-yl]oxymethyl]-3-(3-hexadecanoyloxytetradecanoylamino)-5-hydroxy-4-(3-hydroxytetradecanoyloxy)oxan-2-yl]oxy-methylphosphinic acid;[(4R,5S)-3-(3-hexadecanoyloxytetradecanoylamino)-6-[[(2R,4R)-4-(3-hexadecanoyloxytetradecanoyloxy)-5-hydroxy-6-(hydroxymethyl)-3-(3-hydroxytetradecanoylamino)oxan-2-yl]oxymethyl]-5-hydroxy-4-(3-hydroxytetradecanoyloxy)oxan-2-yl]oxy-methylphosphinic acid?

The InChIKey is UBHJDKNMGBAJCH-SIWWOVFESA-N. The full InChI is InChI=1S/C101H191N2O21P.C97H183N2O21P/c1-8-14-20-26-32-38-40-42-44-50-56-62-68-74-90(109)118-84(72-66-60-54-48-36-30-24-18-12-5)78-89(108)103-95-99(122-92(111)77-83(106)71-65-59-53-47-35-29-23-17-11-4)97(114)87(121-101(95)124-125(7,115)116)81-117-100-94(102-88(107)76-82(105)70-64-58-52-46-34-28-22-16-10-3)98(96(113)86(80-104)120-100)123-93(112)79-85(73-67-61-55-49-37-31-25-19-13-6)119-91(110)75-69-63-57-51-45-43-41-39-33-27-21-15-9-2;1-8-14-20-26-32-38-39-40-41-47-53-59-64-70-86(105)114-80(68-62-56-50-44-35-29-23-17-11-4)74-85(104)99-91-95(118-88(107)73-79(102)67-61-55-49-43-34-28-22-16-10-3)93(110)83(117-97(91)120-121(7,111)112)77-113-96-90(98-84(103)72-78(101)66-60-54-48-42-33-27-21-15-9-2)94(92(109)82(76-100)116-96)119-89(108)75-81(69-63-57-51-45-36-30-24-18-12-5)115-87(106)71-65-58-52-46-37-31-25-19-13-6/h82-87,94-101,104-106,113-114H,8-81H2,1-7H3,(H,102,107)(H,103,108)(H,115,116);78-83,90-97,100-102,109-110H,8-77H2,1-7H3,(H,98,103)(H,99,104)(H,111,112)/t82?,83?,84?,85?,86?,87?,94?,95?,96?,97-,98-,99-,100-,101?;78?,79?,80?,81?,82?,83?,90?,91?,92?,93-,94-,95-,96-,97?/m11/s1.

What are the key properties of [(4R,5S)-6-[[(2R,4R)-4-(3-dodecanoyloxytetradecanoyloxy)-5-hydroxy-6-(hydroxymethyl)-3-(3-hydroxytetradecanoylamino)oxan-2-yl]oxymethyl]-3-(3-hexadecanoyloxytetradecanoylamino)-5-hydroxy-4-(3-hydroxytetradecanoyloxy)oxan-2-yl]oxy-methylphosphinic acid;[(4R,5S)-3-(3-hexadecanoyloxytetradecanoylamino)-6-[[(2R,4R)-4-(3-hexadecanoyloxytetradecanoyloxy)-5-hydroxy-6-(hydroxymethyl)-3-(3-hydroxytetradecanoylamino)oxan-2-yl]oxymethyl]-5-hydroxy-4-(3-hydroxytetradecanoyloxy)oxan-2-yl]oxy-methylphosphinic acid?

[(4R,5S)-6-[[(2R,4R)-4-(3-dodecanoyloxytetradecanoyloxy)-5-hydroxy-6-(hydroxymethyl)-3-(3-hydroxytetradecanoylamino)oxan-2-yl]oxymethyl]-3-(3-hexadecanoyloxytetradecanoylamino)-5-hydroxy-4-(3-hydroxytetradecanoyloxy)oxan-2-yl]oxy-methylphosphinic acid;[(4R,5S)-3-(3-hexadecanoyloxytetradecanoylamino)-6-[[(2R,4R)-4-(3-hexadecanoyloxytetradecanoyloxy)-5-hydroxy-6-(hydroxymethyl)-3-(3-hydroxytetradecanoylamino)oxan-2-yl]oxymethyl]-5-hydroxy-4-(3-hydroxytetradecanoyloxy)oxan-2-yl]oxy-methylphosphinic acid has a molecular weight of 3545.10 g/mol, XLogP of 45.53, 172 rotatable bonds, 16 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,5S)-6-[[(2R,4R)-4-(3-dodecanoyloxytetradecanoyloxy)-5-hydroxy-6-(hydroxymethyl)-3-(3-hydroxytetradecanoylamino)oxan-2-yl]oxymethyl]-3-(3-hexadecanoyloxytetradecanoylamino)-5-hydroxy-4-(3-hydroxytetradecanoyloxy)oxan-2-yl]oxy-methylphosphinic acid;[(4R,5S)-3-(3-hexadecanoyloxytetradecanoylamino)-6-[[(2R,4R)-4-(3-hexadecanoyloxytetradecanoyloxy)-5-hydroxy-6-(hydroxymethyl)-3-(3-hydroxytetradecanoylamino)oxan-2-yl]oxymethyl]-5-hydroxy-4-(3-hydroxytetradecanoyloxy)oxan-2-yl]oxy-methylphosphinic acid is sourced from PubChem (CID 167670668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).