[1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (6E,8Z,10E,14Z,17Z)-5,12-dihydroxyicosa-6,8,10,14,17-pentaenoate

C47H79O15P — CID 138174522

About [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (6E,8Z,10E,14Z,17Z)-5,12-dihydroxyicosa-6,8,10,14,17-pentaenoate

[1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (6E,8Z,10E,14Z,17Z)-5,12-dihydroxyicosa-6,8,10,14,17-pentaenoate (PubChem CID 138174522) has the molecular formula C47H79O15P and a molecular weight of 915.11 g/mol. Its IUPAC name is [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (6E,8Z,10E,14Z,17Z)-5,12-dihydroxyicosa-6,8,10,14,17-pentaenoate.

Molecular Properties

• Compound Name: [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (6E,8Z,10E,14Z,17Z)-5,12-dihydroxyicosa-6,8,10,14,17-pentaenoate
• PubChem CID: 138174522
• Molecular Formula: C47H79O15P
• Molecular Weight: 915.11 g/mol
• Exact Mass: 914.52
• IUPAC Name: [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (6E,8Z,10E,14Z,17Z)-5,12-dihydroxyicosa-6,8,10,14,17-pentaenoate
• SMILES: CC/C=C\C/C=C\CC(O)/C=C/C=C\C=C\C(O)CCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O
• InChI: InChI=1S/C47H79O15P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-21-27-33-40(50)59-35-39(36-60-63(57,58)62-47-45(55)43(53)42(52)44(54)46(47)56)61-41(51)34-28-32-38(49)31-26-23-22-25-30-37(48)29-24-20-10-8-6-4-2/h6,8,14-15,20,22-26,30-31,37-39,42-49,52-56H,3-5,7,9-13,16-19,21,27-29,32-36H2,1-2H3,(H,57,58)/b8-6-,15-14-,23-22-,24-20-,30-25+,31-26+
• InChIKey: IAFNPVNPOYQKIK-UVAMHGQCSA-N
• XLogP: 6.66
• TPSA: 249.97 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 36
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	915.11
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

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 [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (6E,8Z,10E,14Z,17Z)-5,12-dihydroxyicosa-6,8,10,14,17-pentaenoate?

The IUPAC name of [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (6E,8Z,10E,14Z,17Z)-5,12-dihydroxyicosa-6,8,10,14,17-pentaenoate (CID 138174522) is [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (6E,8Z,10E,14Z,17Z)-5,12-dihydroxyicosa-6,8,10,14,17-pentaenoate.

What is the SMILES notation for [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (6E,8Z,10E,14Z,17Z)-5,12-dihydroxyicosa-6,8,10,14,17-pentaenoate?

The canonical SMILES for [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (6E,8Z,10E,14Z,17Z)-5,12-dihydroxyicosa-6,8,10,14,17-pentaenoate is CC/C=C\C/C=C\CC(O)/C=C/C=C\C=C\C(O)CCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O.

What is the InChIKey of [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (6E,8Z,10E,14Z,17Z)-5,12-dihydroxyicosa-6,8,10,14,17-pentaenoate?

The InChIKey is IAFNPVNPOYQKIK-UVAMHGQCSA-N. The full InChI is InChI=1S/C47H79O15P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-21-27-33-40(50)59-35-39(36-60-63(57,58)62-47-45(55)43(53)42(52)44(54)46(47)56)61-41(51)34-28-32-38(49)31-26-23-22-25-30-37(48)29-24-20-10-8-6-4-2/h6,8,14-15,20,22-26,30-31,37-39,42-49,52-56H,3-5,7,9-13,16-19,21,27-29,32-36H2,1-2H3,(H,57,58)/b8-6-,15-14-,23-22-,24-20-,30-25+,31-26+.

What are the key properties of [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (6E,8Z,10E,14Z,17Z)-5,12-dihydroxyicosa-6,8,10,14,17-pentaenoate?

[1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (6E,8Z,10E,14Z,17Z)-5,12-dihydroxyicosa-6,8,10,14,17-pentaenoate has a molecular weight of 915.11 g/mol, XLogP of 6.66, 36 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (6E,8Z,10E,14Z,17Z)-5,12-dihydroxyicosa-6,8,10,14,17-pentaenoate is sourced from PubChem (CID 138174522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).