[2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (14E,17E,20E)-tricosa-14,17,20-trienoate

C48H77O13P — CID 134737458

About [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (14E,17E,20E)-tricosa-14,17,20-trienoate

[2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (14E,17E,20E)-tricosa-14,17,20-trienoate (PubChem CID 134737458) has the molecular formula C48H77O13P and a molecular weight of 893.10 g/mol. Its IUPAC name is [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (14E,17E,20E)-tricosa-14,17,20-trienoate.

Molecular Properties

• Compound Name: [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (14E,17E,20E)-tricosa-14,17,20-trienoate
• PubChem CID: 134737458
• Molecular Formula: C48H77O13P
• Molecular Weight: 893.10 g/mol
• Exact Mass: 892.51
• IUPAC Name: [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (14E,17E,20E)-tricosa-14,17,20-trienoate
• SMILES: CC/C=C/C=C/C=C/C=C/C=C/CCCC(=O)OC(COC(=O)CCCCCCCCCCCC/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/C48H77O13P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-26-28-30-32-34-36-41(49)58-38-40(39-59-62(56,57)61-48-46(54)44(52)43(51)45(53)47(48)55)60-42(50)37-35-33-31-29-27-24-16-14-12-10-8-6-4-2/h5-8,10-14,16-18,24,27,29,31,40,43-48,51-55H,3-4,9,15,19-23,25-26,28,30,32-39H2,1-2H3,(H,56,57)/b7-5+,8-6+,12-10+,13-11+,16-14+,18-17+,27-24+,31-29+/t40?,43?,44-,45?,46?,47?,48?/m0/s1
• InChIKey: ICPUXTULZXGPBM-URLPDCAXSA-N
• XLogP: 8.66
• TPSA: 209.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 35
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	893.10
LogP ≤ 5	8.66
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 [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (14E,17E,20E)-tricosa-14,17,20-trienoate?

The IUPAC name of [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (14E,17E,20E)-tricosa-14,17,20-trienoate (CID 134737458) is [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (14E,17E,20E)-tricosa-14,17,20-trienoate.

What is the SMILES notation for [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (14E,17E,20E)-tricosa-14,17,20-trienoate?

The canonical SMILES for [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (14E,17E,20E)-tricosa-14,17,20-trienoate is CC/C=C/C=C/C=C/C=C/C=C/CCCC(=O)OC(COC(=O)CCCCCCCCCCCC/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 [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (14E,17E,20E)-tricosa-14,17,20-trienoate?

The InChIKey is ICPUXTULZXGPBM-URLPDCAXSA-N. The full InChI is InChI=1S/C48H77O13P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-26-28-30-32-34-36-41(49)58-38-40(39-59-62(56,57)61-48-46(54)44(52)43(51)45(53)47(48)55)60-42(50)37-35-33-31-29-27-24-16-14-12-10-8-6-4-2/h5-8,10-14,16-18,24,27,29,31,40,43-48,51-55H,3-4,9,15,19-23,25-26,28,30,32-39H2,1-2H3,(H,56,57)/b7-5+,8-6+,12-10+,13-11+,16-14+,18-17+,27-24+,31-29+/t40?,43?,44-,45?,46?,47?,48?/m0/s1.

What are the key properties of [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (14E,17E,20E)-tricosa-14,17,20-trienoate?

[2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (14E,17E,20E)-tricosa-14,17,20-trienoate has a molecular weight of 893.10 g/mol, XLogP of 8.66, 35 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (14E,17E,20E)-tricosa-14,17,20-trienoate is sourced from PubChem (CID 134737458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).