[(2R,3S,5S)-3-[[(3R)-3-hexadecanoyloxytetradecanoyl]amino]-6-[[(2R,3S,5S)-4-[(3R)-3-hexadecanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-5-hydroxy-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-methylphosphinic acid;[(2R,3S,5S)-5-hydroxy-6-[[(2R,3S,5S)-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-5-phosphonooxyoxan-2-yl]oxymethyl]-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-methylphosphinic acid

C170H324N4O46P4 — CID 161268077

About [(2R,3S,5S)-3-[[(3R)-3-hexadecanoyloxytetradecanoyl]amino]-6-[[(2R,3S,5S)-4-[(3R)-3-hexadecanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-5-hydroxy-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-methylphosphinic acid;[(2R,3S,5S)-5-hydroxy-6-[[(2R,3S,5S)-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-5-phosphonooxyoxan-2-yl]oxymethyl]-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-methylphosphinic acid

[(2R,3S,5S)-3-[[(3R)-3-hexadecanoyloxytetradecanoyl]amino]-6-[[(2R,3S,5S)-4-[(3R)-3-hexadecanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-5-hydroxy-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-methylphosphinic acid;[(2R,3S,5S)-5-hydroxy-6-[[(2R,3S,5S)-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-5-phosphonooxyoxan-2-yl]oxymethyl]-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-methylphosphinic acid (PubChem CID 161268077) has the molecular formula C170H324N4O46P4 and a molecular weight of 3284.34 g/mol. Its IUPAC name is [(2R,3S,5S)-3-[[(3R)-3-hexadecanoyloxytetradecanoyl]amino]-6-[[(2R,3S,5S)-4-[(3R)-3-hexadecanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-5-hydroxy-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-methylphosphinic acid;[(2R,3S,5S)-5-hydroxy-6-[[(2R,3S,5S)-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-5-phosphonooxyoxan-2-yl]oxymethyl]-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-methylphosphinic acid.

Molecular Properties

• Compound Name: [(2R,3S,5S)-3-[[(3R)-3-hexadecanoyloxytetradecanoyl]amino]-6-[[(2R,3S,5S)-4-[(3R)-3-hexadecanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-5-hydroxy-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-methylphosphinic acid;[(2R,3S,5S)-5-hydroxy-6-[[(2R,3S,5S)-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-5-phosphonooxyoxan-2-yl]oxymethyl]-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-methylphosphinic acid
• PubChem CID: 161268077
• Molecular Formula: C170H324N4O46P4
• Molecular Weight: 3284.34 g/mol
• Exact Mass: 3282.21
• IUPAC Name: [(2R,3S,5S)-3-[[(3R)-3-hexadecanoyloxytetradecanoyl]amino]-6-[[(2R,3S,5S)-4-[(3R)-3-hexadecanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-5-hydroxy-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-methylphosphinic acid;[(2R,3S,5S)-5-hydroxy-6-[[(2R,3S,5S)-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-5-phosphonooxyoxan-2-yl]oxymethyl]-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-methylphosphinic acid
• SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@H]1C(OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H](O)C(CO[C@@H]2OC(CO)[C@@H](OP(=O)(O)O)C(OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)[C@@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)O[C@@H]1OP(C)(=O)O.CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1C(OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H](O)C(CO[C@@H]2OC(CO)[C@@H](OP(=O)(O)O)C(OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)O[C@@H]1OP(C)(=O)O
• InChI: InChI=1S/C101H192N2O24P2.C69H132N2O22P2/c1-8-14-20-26-32-38-40-42-44-50-56-62-68-74-90(109)120-84(72-66-60-54-48-36-30-24-18-12-5)78-89(108)103-94-98(124-92(111)77-83(106)71-65-59-53-47-35-29-23-17-11-4)96(113)87(123-101(94)127-128(7,114)115)81-119-100-95(102-88(107)76-82(105)70-64-58-52-46-34-28-22-16-10-3)99(97(86(80-104)122-100)126-129(116,117)118)125-93(112)79-85(73-67-61-55-49-37-31-25-19-13-6)121-91(110)75-69-63-57-51-45-43-41-39-33-27-21-15-9-2;1-6-10-14-18-22-26-30-34-38-42-52(73)46-58(77)70-62-66(90-60(79)48-54(75)44-40-36-32-28-24-20-16-12-8-3)64(81)57(89-69(62)93-94(5,82)83)51-87-68-63(71-59(78)47-53(74)43-39-35-31-27-23-19-15-11-7-2)67(65(56(50-72)88-68)92-95(84,85)86)91-61(80)49-55(76)45-41-37-33-29-25-21-17-13-9-4/h82-87,94-101,104-106,113H,8-81H2,1-7H3,(H,102,107)(H,103,108)(H,114,115)(H2,116,117,118);52-57,62-69,72-76,81H,6-51H2,1-5H3,(H,70,77)(H,71,78)(H,82,83)(H2,84,85,86)/t82-,83-,84-,85-,86?,87?,94+,95+,96-,97-,98?,99?,100-,101-;52-,53-,54-,55-,56?,57?,62+,63+,64-,65-,66?,67?,68-,69-/m11/s1
• InChIKey: VDLIADPMLNJWQW-HFGVIQNESA-N
• XLogP: 35.26
• TPSA: 758.46 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 40
• Rotatable Bonds: 150
• Heavy Atoms: 224
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3284.34
LogP ≤ 5	35.26
H-Bond Donors ≤ 5	20
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 [(2R,3S,5S)-3-[[(3R)-3-hexadecanoyloxytetradecanoyl]amino]-6-[[(2R,3S,5S)-4-[(3R)-3-hexadecanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-5-hydroxy-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-methylphosphinic acid;[(2R,3S,5S)-5-hydroxy-6-[[(2R,3S,5S)-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-5-phosphonooxyoxan-2-yl]oxymethyl]-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-methylphosphinic acid?

The IUPAC name of [(2R,3S,5S)-3-[[(3R)-3-hexadecanoyloxytetradecanoyl]amino]-6-[[(2R,3S,5S)-4-[(3R)-3-hexadecanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-5-hydroxy-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-methylphosphinic acid;[(2R,3S,5S)-5-hydroxy-6-[[(2R,3S,5S)-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-5-phosphonooxyoxan-2-yl]oxymethyl]-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-methylphosphinic acid (CID 161268077) is [(2R,3S,5S)-3-[[(3R)-3-hexadecanoyloxytetradecanoyl]amino]-6-[[(2R,3S,5S)-4-[(3R)-3-hexadecanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-5-hydroxy-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-methylphosphinic acid;[(2R,3S,5S)-5-hydroxy-6-[[(2R,3S,5S)-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-5-phosphonooxyoxan-2-yl]oxymethyl]-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-methylphosphinic acid.

What is the SMILES notation for [(2R,3S,5S)-3-[[(3R)-3-hexadecanoyloxytetradecanoyl]amino]-6-[[(2R,3S,5S)-4-[(3R)-3-hexadecanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-5-hydroxy-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-methylphosphinic acid;[(2R,3S,5S)-5-hydroxy-6-[[(2R,3S,5S)-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-5-phosphonooxyoxan-2-yl]oxymethyl]-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-methylphosphinic acid?

The canonical SMILES for [(2R,3S,5S)-3-[[(3R)-3-hexadecanoyloxytetradecanoyl]amino]-6-[[(2R,3S,5S)-4-[(3R)-3-hexadecanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-5-hydroxy-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-methylphosphinic acid;[(2R,3S,5S)-5-hydroxy-6-[[(2R,3S,5S)-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-5-phosphonooxyoxan-2-yl]oxymethyl]-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-methylphosphinic acid is CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@H]1C(OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H](O)C(CO[C@@H]2OC(CO)[C@@H](OP(=O)(O)O)C(OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)[C@@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)O[C@@H]1OP(C)(=O)O.CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1C(OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H](O)C(CO[C@@H]2OC(CO)[C@@H](OP(=O)(O)O)C(OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)O[C@@H]1OP(C)(=O)O.

What is the InChIKey of [(2R,3S,5S)-3-[[(3R)-3-hexadecanoyloxytetradecanoyl]amino]-6-[[(2R,3S,5S)-4-[(3R)-3-hexadecanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-5-hydroxy-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-methylphosphinic acid;[(2R,3S,5S)-5-hydroxy-6-[[(2R,3S,5S)-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-5-phosphonooxyoxan-2-yl]oxymethyl]-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-methylphosphinic acid?

The InChIKey is VDLIADPMLNJWQW-HFGVIQNESA-N. The full InChI is InChI=1S/C101H192N2O24P2.C69H132N2O22P2/c1-8-14-20-26-32-38-40-42-44-50-56-62-68-74-90(109)120-84(72-66-60-54-48-36-30-24-18-12-5)78-89(108)103-94-98(124-92(111)77-83(106)71-65-59-53-47-35-29-23-17-11-4)96(113)87(123-101(94)127-128(7,114)115)81-119-100-95(102-88(107)76-82(105)70-64-58-52-46-34-28-22-16-10-3)99(97(86(80-104)122-100)126-129(116,117)118)125-93(112)79-85(73-67-61-55-49-37-31-25-19-13-6)121-91(110)75-69-63-57-51-45-43-41-39-33-27-21-15-9-2;1-6-10-14-18-22-26-30-34-38-42-52(73)46-58(77)70-62-66(90-60(79)48-54(75)44-40-36-32-28-24-20-16-12-8-3)64(81)57(89-69(62)93-94(5,82)83)51-87-68-63(71-59(78)47-53(74)43-39-35-31-27-23-19-15-11-7-2)67(65(56(50-72)88-68)92-95(84,85)86)91-61(80)49-55(76)45-41-37-33-29-25-21-17-13-9-4/h82-87,94-101,104-106,113H,8-81H2,1-7H3,(H,102,107)(H,103,108)(H,114,115)(H2,116,117,118);52-57,62-69,72-76,81H,6-51H2,1-5H3,(H,70,77)(H,71,78)(H,82,83)(H2,84,85,86)/t82-,83-,84-,85-,86?,87?,94+,95+,96-,97-,98?,99?,100-,101-;52-,53-,54-,55-,56?,57?,62+,63+,64-,65-,66?,67?,68-,69-/m11/s1.

What are the key properties of [(2R,3S,5S)-3-[[(3R)-3-hexadecanoyloxytetradecanoyl]amino]-6-[[(2R,3S,5S)-4-[(3R)-3-hexadecanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-5-hydroxy-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-methylphosphinic acid;[(2R,3S,5S)-5-hydroxy-6-[[(2R,3S,5S)-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-5-phosphonooxyoxan-2-yl]oxymethyl]-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-methylphosphinic acid?

[(2R,3S,5S)-3-[[(3R)-3-hexadecanoyloxytetradecanoyl]amino]-6-[[(2R,3S,5S)-4-[(3R)-3-hexadecanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-5-hydroxy-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-methylphosphinic acid;[(2R,3S,5S)-5-hydroxy-6-[[(2R,3S,5S)-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-5-phosphonooxyoxan-2-yl]oxymethyl]-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-methylphosphinic acid has a molecular weight of 3284.34 g/mol, XLogP of 35.26, 150 rotatable bonds, 20 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5S)-3-[[(3R)-3-hexadecanoyloxytetradecanoyl]amino]-6-[[(2R,3S,5S)-4-[(3R)-3-hexadecanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-5-hydroxy-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-methylphosphinic acid;[(2R,3S,5S)-5-hydroxy-6-[[(2R,3S,5S)-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-5-phosphonooxyoxan-2-yl]oxymethyl]-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-methylphosphinic acid is sourced from PubChem (CID 161268077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).