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

C48H79O13P — CID 134739576

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

[2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (11E,14E,17E,20E)-tricosa-11,14,17,20-tetraenoate (PubChem CID 134739576) has the molecular formula C48H79O13P and a molecular weight of 895.12 g/mol. Its IUPAC name is [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (11E,14E,17E,20E)-tricosa-11,14,17,20-tetraenoate.

Molecular Properties

• Compound Name: [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (11E,14E,17E,20E)-tricosa-11,14,17,20-tetraenoate
• PubChem CID: 134739576
• Molecular Formula: C48H79O13P
• Molecular Weight: 895.12 g/mol
• Exact Mass: 894.53
• IUPAC Name: [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (11E,14E,17E,20E)-tricosa-11,14,17,20-tetraenoate
• SMILES: CC/C=C/C=C/C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCCCC/C=C/C/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/C48H79O13P/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/h5-8,10-14,16-18,20-21,40,43-48,51-55H,3-4,9,15,19,22-39H2,1-2H3,(H,56,57)/b7-5+,8-6+,12-10+,13-11+,16-14+,18-17+,21-20+/t40?,43?,44-,45?,46?,47?,48?/m0/s1
• InChIKey: IVISOFVOENTSCV-ZEFHZKEOSA-N
• XLogP: 8.89
• TPSA: 209.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 36
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	895.12
LogP ≤ 5	8.89
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-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (11E,14E,17E,20E)-tricosa-11,14,17,20-tetraenoate?

The IUPAC name of [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (11E,14E,17E,20E)-tricosa-11,14,17,20-tetraenoate (CID 134739576) is [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (11E,14E,17E,20E)-tricosa-11,14,17,20-tetraenoate.

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

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

The InChIKey is IVISOFVOENTSCV-ZEFHZKEOSA-N. The full InChI is InChI=1S/C48H79O13P/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/h5-8,10-14,16-18,20-21,40,43-48,51-55H,3-4,9,15,19,22-39H2,1-2H3,(H,56,57)/b7-5+,8-6+,12-10+,13-11+,16-14+,18-17+,21-20+/t40?,43?,44-,45?,46?,47?,48?/m0/s1.

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

[2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (11E,14E,17E,20E)-tricosa-11,14,17,20-tetraenoate has a molecular weight of 895.12 g/mol, XLogP of 8.89, 36 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (11E,14E,17E,20E)-tricosa-11,14,17,20-tetraenoate is sourced from PubChem (CID 134739576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).