[(2R)-1-[hydroxy-[(1S,5S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (Z)-octadec-11-enoate

C45H81O19P3 — CID 53480300

About [(2R)-1-[hydroxy-[(1S,5S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (Z)-octadec-11-enoate

[(2R)-1-[hydroxy-[(1S,5S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (Z)-octadec-11-enoate (PubChem CID 53480300) has the molecular formula C45H81O19P3 and a molecular weight of 1019.05 g/mol. Its IUPAC name is [(2R)-1-[hydroxy-[(1S,5S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (Z)-octadec-11-enoate.

Molecular Properties

• Compound Name: [(2R)-1-[hydroxy-[(1S,5S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (Z)-octadec-11-enoate
• PubChem CID: 53480300
• Molecular Formula: C45H81O19P3
• Molecular Weight: 1019.05 g/mol
• Exact Mass: 1018.46
• IUPAC Name: [(2R)-1-[hydroxy-[(1S,5S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (Z)-octadec-11-enoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCCCCCCC/C=C\CCCCCC
• InChI: InChI=1S/C45H81O19P3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)59-35-37(61-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)36-60-67(57,58)64-43-40(48)41(49)44(62-65(51,52)53)45(42(43)50)63-66(54,55)56/h11,13-14,16-17,19,23,25,37,40-45,48-50H,3-10,12,15,18,20-22,24,26-36H2,1-2H3,(H,57,58)(H2,51,52,53)(H2,54,55,56)/b13-11-,16-14-,19-17-,25-23-/t37-,40?,41?,42?,43+,44?,45+/m1/s1
• InChIKey: LWJUMRDFYPAWFZ-ZCHMYVRDSA-N
• XLogP: 8.62
• TPSA: 302.57 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 40
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1019.05
LogP ≤ 5	8.62
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'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[hydroxy-[(1S,5S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (Z)-octadec-11-enoate?

The IUPAC name of [(2R)-1-[hydroxy-[(1S,5S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (Z)-octadec-11-enoate (CID 53480300) is [(2R)-1-[hydroxy-[(1S,5S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (Z)-octadec-11-enoate.

What is the SMILES notation for [(2R)-1-[hydroxy-[(1S,5S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (Z)-octadec-11-enoate?

The canonical SMILES for [(2R)-1-[hydroxy-[(1S,5S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (Z)-octadec-11-enoate is CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCCCCCCC/C=C\CCCCCC.

What is the InChIKey of [(2R)-1-[hydroxy-[(1S,5S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (Z)-octadec-11-enoate?

The InChIKey is LWJUMRDFYPAWFZ-ZCHMYVRDSA-N. The full InChI is InChI=1S/C45H81O19P3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)59-35-37(61-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)36-60-67(57,58)64-43-40(48)41(49)44(62-65(51,52)53)45(42(43)50)63-66(54,55)56/h11,13-14,16-17,19,23,25,37,40-45,48-50H,3-10,12,15,18,20-22,24,26-36H2,1-2H3,(H,57,58)(H2,51,52,53)(H2,54,55,56)/b13-11-,16-14-,19-17-,25-23-/t37-,40?,41?,42?,43+,44?,45+/m1/s1.

What are the key properties of [(2R)-1-[hydroxy-[(1S,5S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (Z)-octadec-11-enoate?

[(2R)-1-[hydroxy-[(1S,5S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (Z)-octadec-11-enoate has a molecular weight of 1019.05 g/mol, XLogP of 8.62, 40 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[hydroxy-[(1S,5S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (Z)-octadec-11-enoate is sourced from PubChem (CID 53480300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).