[(2R)-1-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-octadec-15-enoyl]oxypropan-2-yl] (4Z,7Z,10R,11E,13Z,15E,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate

C49H82O18P2 — CID 156982370

About [(2R)-1-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-octadec-15-enoyl]oxypropan-2-yl] (4Z,7Z,10R,11E,13Z,15E,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate

[(2R)-1-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-octadec-15-enoyl]oxypropan-2-yl] (4Z,7Z,10R,11E,13Z,15E,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate (PubChem CID 156982370) has the molecular formula C49H82O18P2 and a molecular weight of 1021.12 g/mol. Its IUPAC name is [(2R)-1-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-octadec-15-enoyl]oxypropan-2-yl] (4Z,7Z,10R,11E,13Z,15E,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate.

Molecular Properties

• Compound Name: [(2R)-1-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-octadec-15-enoyl]oxypropan-2-yl] (4Z,7Z,10R,11E,13Z,15E,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate
• PubChem CID: 156982370
• Molecular Formula: C49H82O18P2
• Molecular Weight: 1021.12 g/mol
• Exact Mass: 1020.50
• IUPAC Name: [(2R)-1-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-octadec-15-enoyl]oxypropan-2-yl] (4Z,7Z,10R,11E,13Z,15E,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate
• SMILES: CC/C=C\CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CC/C=C\C/C=C\C[C@@H](O)/C=C/C=C\C=C\[C@@H](O)C/C=C\CC
• InChI: InChI=1S/C49H82O18P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-21-29-35-42(52)63-37-41(38-64-69(61,62)67-49-46(56)44(54)45(55)48(47(49)57)66-68(58,59)60)65-43(53)36-30-22-19-18-20-26-32-40(51)34-28-24-23-27-33-39(50)31-25-6-4-2/h5-7,19-20,22-28,33-34,39-41,44-51,54-57H,3-4,8-18,21,29-32,35-38H2,1-2H3,(H,61,62)(H2,58,59,60)/b7-5-,22-19-,24-23-,25-6-,26-20-,33-27+,34-28+/t39-,40+,41+,44?,45?,46?,47?,48+,49-/m0/s1
• InChIKey: APGVAHLWSQHSBI-ZIVLLVSPSA-N
• XLogP: 7.34
• TPSA: 296.50 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 39
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1021.12
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-octadec-15-enoyl]oxypropan-2-yl] (4Z,7Z,10R,11E,13Z,15E,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate?

The IUPAC name of [(2R)-1-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-octadec-15-enoyl]oxypropan-2-yl] (4Z,7Z,10R,11E,13Z,15E,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate (CID 156982370) is [(2R)-1-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-octadec-15-enoyl]oxypropan-2-yl] (4Z,7Z,10R,11E,13Z,15E,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate.

What is the SMILES notation for [(2R)-1-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-octadec-15-enoyl]oxypropan-2-yl] (4Z,7Z,10R,11E,13Z,15E,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate?

The canonical SMILES for [(2R)-1-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-octadec-15-enoyl]oxypropan-2-yl] (4Z,7Z,10R,11E,13Z,15E,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate is CC/C=C\CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CC/C=C\C/C=C\C[C@@H](O)/C=C/C=C\C=C\[C@@H](O)C/C=C\CC.

What is the InChIKey of [(2R)-1-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-octadec-15-enoyl]oxypropan-2-yl] (4Z,7Z,10R,11E,13Z,15E,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate?

The InChIKey is APGVAHLWSQHSBI-ZIVLLVSPSA-N. The full InChI is InChI=1S/C49H82O18P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-21-29-35-42(52)63-37-41(38-64-69(61,62)67-49-46(56)44(54)45(55)48(47(49)57)66-68(58,59)60)65-43(53)36-30-22-19-18-20-26-32-40(51)34-28-24-23-27-33-39(50)31-25-6-4-2/h5-7,19-20,22-28,33-34,39-41,44-51,54-57H,3-4,8-18,21,29-32,35-38H2,1-2H3,(H,61,62)(H2,58,59,60)/b7-5-,22-19-,24-23-,25-6-,26-20-,33-27+,34-28+/t39-,40+,41+,44?,45?,46?,47?,48+,49-/m0/s1.

What are the key properties of [(2R)-1-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-octadec-15-enoyl]oxypropan-2-yl] (4Z,7Z,10R,11E,13Z,15E,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate?

[(2R)-1-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-octadec-15-enoyl]oxypropan-2-yl] (4Z,7Z,10R,11E,13Z,15E,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate has a molecular weight of 1021.12 g/mol, XLogP of 7.34, 39 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-octadec-15-enoyl]oxypropan-2-yl] (4Z,7Z,10R,11E,13Z,15E,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate is sourced from PubChem (CID 156982370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).