[(2S)-1-[(E)-heptadec-9-enoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (2E,4E)-octadeca-2,4-dienoate

C44H79O13P — CID 134777077

About [(2S)-1-[(E)-heptadec-9-enoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (2E,4E)-octadeca-2,4-dienoate

[(2S)-1-[(E)-heptadec-9-enoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (2E,4E)-octadeca-2,4-dienoate (PubChem CID 134777077) has the molecular formula C44H79O13P and a molecular weight of 847.08 g/mol. Its IUPAC name is [(2S)-1-[(E)-heptadec-9-enoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (2E,4E)-octadeca-2,4-dienoate.

Molecular Properties

• Compound Name: [(2S)-1-[(E)-heptadec-9-enoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (2E,4E)-octadeca-2,4-dienoate
• PubChem CID: 134777077
• Molecular Formula: C44H79O13P
• Molecular Weight: 847.08 g/mol
• Exact Mass: 846.53
• IUPAC Name: [(2S)-1-[(E)-heptadec-9-enoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (2E,4E)-octadeca-2,4-dienoate
• SMILES: CCCCCCC/C=C/CCCCCCCC(=O)OC[C@@H](COP(=O)(O)OC1C(O)C(O)C(O)[C@H](O)C1O)OC(=O)/C=C/C=C/CCCCCCCCCCCCC
• InChI: InChI=1S/C44H79O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)56-36(35-55-58(52,53)57-44-42(50)40(48)39(47)41(49)43(44)51)34-54-37(45)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h16,18,27,29,31,33,36,39-44,47-51H,3-15,17,19-26,28,30,32,34-35H2,1-2H3,(H,52,53)/b18-16+,29-27+,33-31+/t36-,39?,40-,41?,42?,43?,44?/m0/s1
• InChIKey: WTIWJFKBHAQOGR-JXFRCUOUSA-N
• XLogP: 8.22
• TPSA: 209.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 36
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	847.08
LogP ≤ 5	8.22
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(E)-heptadec-9-enoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (2E,4E)-octadeca-2,4-dienoate?

The IUPAC name of [(2S)-1-[(E)-heptadec-9-enoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (2E,4E)-octadeca-2,4-dienoate (CID 134777077) is [(2S)-1-[(E)-heptadec-9-enoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (2E,4E)-octadeca-2,4-dienoate.

What is the SMILES notation for [(2S)-1-[(E)-heptadec-9-enoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (2E,4E)-octadeca-2,4-dienoate?

The canonical SMILES for [(2S)-1-[(E)-heptadec-9-enoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (2E,4E)-octadeca-2,4-dienoate is CCCCCCC/C=C/CCCCCCCC(=O)OC[C@@H](COP(=O)(O)OC1C(O)C(O)C(O)[C@H](O)C1O)OC(=O)/C=C/C=C/CCCCCCCCCCCCC.

What is the InChIKey of [(2S)-1-[(E)-heptadec-9-enoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (2E,4E)-octadeca-2,4-dienoate?

The InChIKey is WTIWJFKBHAQOGR-JXFRCUOUSA-N. The full InChI is InChI=1S/C44H79O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)56-36(35-55-58(52,53)57-44-42(50)40(48)39(47)41(49)43(44)51)34-54-37(45)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h16,18,27,29,31,33,36,39-44,47-51H,3-15,17,19-26,28,30,32,34-35H2,1-2H3,(H,52,53)/b18-16+,29-27+,33-31+/t36-,39?,40-,41?,42?,43?,44?/m0/s1.

What are the key properties of [(2S)-1-[(E)-heptadec-9-enoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (2E,4E)-octadeca-2,4-dienoate?

[(2S)-1-[(E)-heptadec-9-enoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (2E,4E)-octadeca-2,4-dienoate has a molecular weight of 847.08 g/mol, XLogP of 8.22, 36 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(E)-heptadec-9-enoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (2E,4E)-octadeca-2,4-dienoate is sourced from PubChem (CID 134777077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).