[1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoxy]propan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate

C46H79O12P — CID 165273097

About [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoxy]propan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate

[1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoxy]propan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate (PubChem CID 165273097) has the molecular formula C46H79O12P and a molecular weight of 855.10 g/mol. Its IUPAC name is [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoxy]propan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate.

Molecular Properties

• Compound Name: [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoxy]propan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate
• PubChem CID: 165273097
• Molecular Formula: C46H79O12P
• Molecular Weight: 855.10 g/mol
• Exact Mass: 854.53
• IUPAC Name: [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoxy]propan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCOCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCC/C=C\C/C=C\CCCCCC
• InChI: InChI=1S/C46H79O12P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(47)57-39(38-56-59(53,54)58-46-44(51)42(49)41(48)43(50)45(46)52)37-55-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12-15,18-21,24,26,39,41-46,48-52H,3-5,7,9-11,16-17,22-23,25,27-38H2,1-2H3,(H,53,54)/b8-6-,14-12-,15-13-,20-18-,21-19-,26-24-
• InChIKey: PDQFQNSIRFTSDG-RASUHGIASA-N
• XLogP: 8.80
• TPSA: 192.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 36
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	855.10
LogP ≤ 5	8.80
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

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'}

Frequently Asked Questions

What is the IUPAC name of [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoxy]propan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate?

The IUPAC name of [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoxy]propan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate (CID 165273097) is [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoxy]propan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate.

What is the SMILES notation for [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoxy]propan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate?

The canonical SMILES for [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoxy]propan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCOCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCC/C=C\C/C=C\CCCCCC.

What is the InChIKey of [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoxy]propan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate?

The InChIKey is PDQFQNSIRFTSDG-RASUHGIASA-N. The full InChI is InChI=1S/C46H79O12P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(47)57-39(38-56-59(53,54)58-46-44(51)42(49)41(48)43(50)45(46)52)37-55-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12-15,18-21,24,26,39,41-46,48-52H,3-5,7,9-11,16-17,22-23,25,27-38H2,1-2H3,(H,53,54)/b8-6-,14-12-,15-13-,20-18-,21-19-,26-24-.

What are the key properties of [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoxy]propan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate?

[1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoxy]propan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate has a molecular weight of 855.10 g/mol, XLogP of 8.80, 36 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoxy]propan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate is sourced from PubChem (CID 165273097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).