[1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(5E,8E,11E)-tetradeca-5,8,11-trienoyl]oxypropan-2-yl] (7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoate

C39H61O13P — CID 134757306

About [1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(5E,8E,11E)-tetradeca-5,8,11-trienoyl]oxypropan-2-yl] (7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoate

[1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(5E,8E,11E)-tetradeca-5,8,11-trienoyl]oxypropan-2-yl] (7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoate (PubChem CID 134757306) has the molecular formula C39H61O13P and a molecular weight of 768.88 g/mol. Its IUPAC name is [1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(5E,8E,11E)-tetradeca-5,8,11-trienoyl]oxypropan-2-yl] (7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoate.

Molecular Properties

• Compound Name: [1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(5E,8E,11E)-tetradeca-5,8,11-trienoyl]oxypropan-2-yl] (7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoate
• PubChem CID: 134757306
• Molecular Formula: C39H61O13P
• Molecular Weight: 768.88 g/mol
• Exact Mass: 768.38
• IUPAC Name: [1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(5E,8E,11E)-tetradeca-5,8,11-trienoyl]oxypropan-2-yl] (7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoate
• SMILES: CC/C=C/C=C/C=C/C=C/CCCCCC(=O)OC(COC(=O)CCC/C=C/C/C=C/C/C=C/CC)COP(=O)(O)OC1C(O)C(O)C(O)[C@@H](O)C1O
• InChI: InChI=1S/C39H61O13P/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-33(41)51-31(29-49-32(40)27-25-23-21-19-17-14-12-10-8-6-4-2)30-50-53(47,48)52-39-37(45)35(43)34(42)36(44)38(39)46/h5-9,11-16,18-19,21,31,34-39,42-46H,3-4,10,17,20,22-30H2,1-2H3,(H,47,48)/b7-5+,8-6+,11-9+,14-12+,15-13+,18-16+,21-19+/t31?,34?,35-,36?,37?,38?,39?/m1/s1
• InChIKey: PBKSLNRYGAQXHF-SJYHOHPXSA-N
• XLogP: 5.38
• TPSA: 209.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 27
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	768.88
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(5E,8E,11E)-tetradeca-5,8,11-trienoyl]oxypropan-2-yl] (7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoate?

The IUPAC name of [1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(5E,8E,11E)-tetradeca-5,8,11-trienoyl]oxypropan-2-yl] (7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoate (CID 134757306) is [1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(5E,8E,11E)-tetradeca-5,8,11-trienoyl]oxypropan-2-yl] (7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoate.

What is the SMILES notation for [1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(5E,8E,11E)-tetradeca-5,8,11-trienoyl]oxypropan-2-yl] (7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoate?

The canonical SMILES for [1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(5E,8E,11E)-tetradeca-5,8,11-trienoyl]oxypropan-2-yl] (7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoate is CC/C=C/C=C/C=C/C=C/CCCCCC(=O)OC(COC(=O)CCC/C=C/C/C=C/C/C=C/CC)COP(=O)(O)OC1C(O)C(O)C(O)[C@@H](O)C1O.

What is the InChIKey of [1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(5E,8E,11E)-tetradeca-5,8,11-trienoyl]oxypropan-2-yl] (7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoate?

The InChIKey is PBKSLNRYGAQXHF-SJYHOHPXSA-N. The full InChI is InChI=1S/C39H61O13P/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-33(41)51-31(29-49-32(40)27-25-23-21-19-17-14-12-10-8-6-4-2)30-50-53(47,48)52-39-37(45)35(43)34(42)36(44)38(39)46/h5-9,11-16,18-19,21,31,34-39,42-46H,3-4,10,17,20,22-30H2,1-2H3,(H,47,48)/b7-5+,8-6+,11-9+,14-12+,15-13+,18-16+,21-19+/t31?,34?,35-,36?,37?,38?,39?/m1/s1.

What are the key properties of [1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(5E,8E,11E)-tetradeca-5,8,11-trienoyl]oxypropan-2-yl] (7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoate?

[1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(5E,8E,11E)-tetradeca-5,8,11-trienoyl]oxypropan-2-yl] (7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoate has a molecular weight of 768.88 g/mol, XLogP of 5.38, 27 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(5E,8E,11E)-tetradeca-5,8,11-trienoyl]oxypropan-2-yl] (7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoate is sourced from PubChem (CID 134757306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).