[1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(E)-undec-4-enoyl]oxypropan-2-yl] (5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoate

C36H57O13P — CID 134776572

About [1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(E)-undec-4-enoyl]oxypropan-2-yl] (5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoate

[1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(E)-undec-4-enoyl]oxypropan-2-yl] (5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoate (PubChem CID 134776572) has the molecular formula C36H57O13P and a molecular weight of 728.81 g/mol. Its IUPAC name is [1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(E)-undec-4-enoyl]oxypropan-2-yl] (5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoate.

Molecular Properties

• Compound Name: [1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(E)-undec-4-enoyl]oxypropan-2-yl] (5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoate
• PubChem CID: 134776572
• Molecular Formula: C36H57O13P
• Molecular Weight: 728.81 g/mol
• Exact Mass: 728.35
• IUPAC Name: [1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(E)-undec-4-enoyl]oxypropan-2-yl] (5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoate
• SMILES: CC/C=C/C=C/C=C/C=C/C=C/CCCC(=O)OC(COC(=O)CC/C=C/CCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)[C@@H](O)C1O
• InChI: InChI=1S/C36H57O13P/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-30(38)48-28(26-46-29(37)24-22-20-18-12-10-8-6-4-2)27-47-50(44,45)49-36-34(42)32(40)31(39)33(41)35(36)43/h5,7,9,11,13-20,28,31-36,39-43H,3-4,6,8,10,12,21-27H2,1-2H3,(H,44,45)/b7-5+,11-9+,14-13+,16-15+,19-17+,20-18+/t28?,31?,32-,33?,34?,35?,36?/m1/s1
• InChIKey: WORIUACQUWUKEY-IJZABDRWSA-N
• XLogP: 4.43
• TPSA: 209.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 25
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	728.81
LogP ≤ 5	4.43
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-[(E)-undec-4-enoyl]oxypropan-2-yl] (5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoate?

The IUPAC name of [1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(E)-undec-4-enoyl]oxypropan-2-yl] (5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoate (CID 134776572) is [1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(E)-undec-4-enoyl]oxypropan-2-yl] (5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoate.

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

The canonical SMILES for [1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(E)-undec-4-enoyl]oxypropan-2-yl] (5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoate is CC/C=C/C=C/C=C/C=C/C=C/CCCC(=O)OC(COC(=O)CC/C=C/CCCCCC)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-[(E)-undec-4-enoyl]oxypropan-2-yl] (5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoate?

The InChIKey is WORIUACQUWUKEY-IJZABDRWSA-N. The full InChI is InChI=1S/C36H57O13P/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-30(38)48-28(26-46-29(37)24-22-20-18-12-10-8-6-4-2)27-47-50(44,45)49-36-34(42)32(40)31(39)33(41)35(36)43/h5,7,9,11,13-20,28,31-36,39-43H,3-4,6,8,10,12,21-27H2,1-2H3,(H,44,45)/b7-5+,11-9+,14-13+,16-15+,19-17+,20-18+/t28?,31?,32-,33?,34?,35?,36?/m1/s1.

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

[1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(E)-undec-4-enoyl]oxypropan-2-yl] (5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoate has a molecular weight of 728.81 g/mol, XLogP of 4.43, 25 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-[(E)-undec-4-enoyl]oxypropan-2-yl] (5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoate is sourced from PubChem (CID 134776572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).