[(2R)-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate

C49H82O17P2 — CID 156983220

About [(2R)-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate

[(2R)-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate (PubChem CID 156983220) has the molecular formula C49H82O17P2 and a molecular weight of 1005.13 g/mol. Its IUPAC name is [(2R)-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate.

Molecular Properties

• Compound Name: [(2R)-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
• PubChem CID: 156983220
• Molecular Formula: C49H82O17P2
• Molecular Weight: 1005.13 g/mol
• Exact Mass: 1004.50
• IUPAC Name: [(2R)-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=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)CCC/C=C\CC1OC1C/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C49H82O17P2/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-31-35-42(50)61-37-39(38-62-68(59,60)66-49-46(54)44(52)45(53)48(47(49)55)65-67(56,57)58)63-43(51)36-32-28-27-30-34-41-40(64-41)33-29-25-23-21-12-10-8-6-4-2/h11-13,15-16,18-19,21,25,27,29-30,39-41,44-49,52-55H,3-10,14,17,20,22-24,26,28,31-38H2,1-2H3,(H,59,60)(H2,56,57,58)/b13-11-,16-15-,19-18-,21-12-,29-25-,30-27-/t39-,40?,41?,44?,45?,46?,47?,48-,49+/m1/s1
• InChIKey: HXXVJYVOEKQLDG-HZRFBFFYSA-N
• XLogP: 8.61
• TPSA: 268.57 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 39
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1005.13
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	7
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': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate?

The IUPAC name of [(2R)-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate (CID 156983220) is [(2R)-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate.

What is the SMILES notation for [(2R)-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate?

The canonical SMILES for [(2R)-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate is CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=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)CCC/C=C\CC1OC1C/C=C\C/C=C\CCCCC.

What is the InChIKey of [(2R)-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate?

The InChIKey is HXXVJYVOEKQLDG-HZRFBFFYSA-N. The full InChI is InChI=1S/C49H82O17P2/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-31-35-42(50)61-37-39(38-62-68(59,60)66-49-46(54)44(52)45(53)48(47(49)55)65-67(56,57)58)63-43(51)36-32-28-27-30-34-41-40(64-41)33-29-25-23-21-12-10-8-6-4-2/h11-13,15-16,18-19,21,25,27,29-30,39-41,44-49,52-55H,3-10,14,17,20,22-24,26,28,31-38H2,1-2H3,(H,59,60)(H2,56,57,58)/b13-11-,16-15-,19-18-,21-12-,29-25-,30-27-/t39-,40?,41?,44?,45?,46?,47?,48-,49+/m1/s1.

What are the key properties of [(2R)-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate?

[(2R)-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate has a molecular weight of 1005.13 g/mol, XLogP of 8.61, 39 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate is sourced from PubChem (CID 156983220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).