[(2S)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (2E,4E)-octadeca-2,4-dienoate

C44H77O13P — CID 134731011

About [(2S)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (2E,4E)-octadeca-2,4-dienoate

[(2S)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (2E,4E)-octadeca-2,4-dienoate (PubChem CID 134731011) has the molecular formula C44H77O13P and a molecular weight of 845.06 g/mol. Its IUPAC name is [(2S)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (2E,4E)-octadeca-2,4-dienoate.

Molecular Properties

• Compound Name: [(2S)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (2E,4E)-octadeca-2,4-dienoate
• PubChem CID: 134731011
• Molecular Formula: C44H77O13P
• Molecular Weight: 845.06 g/mol
• Exact Mass: 844.51
• IUPAC Name: [(2S)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (2E,4E)-octadeca-2,4-dienoate
• SMILES: CCCC/C=C/C/C=C/CCCCCCCC(=O)O[C@@H](COC(=O)/C=C/C=C/CCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)[C@H](O)C1O
• InChI: InChI=1S/C44H77O13P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-37(45)54-34-36(35-55-58(52,53)57-44-42(50)40(48)39(47)41(49)43(44)51)56-38(46)33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h10,12,16,18,26,28,30,32,36,39-44,47-51H,3-9,11,13-15,17,19-25,27,29,31,33-35H2,1-2H3,(H,52,53)/b12-10+,18-16+,28-26+,32-30+/t36-,39?,40-,41?,42?,43?,44?/m0/s1
• InChIKey: FVPGVYSYGJYIQY-LZANVXPHSA-N
• XLogP: 8.00
• TPSA: 209.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 35
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	845.06
LogP ≤ 5	8.00
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)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (2E,4E)-octadeca-2,4-dienoate?

The IUPAC name of [(2S)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (2E,4E)-octadeca-2,4-dienoate (CID 134731011) is [(2S)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (2E,4E)-octadeca-2,4-dienoate.

What is the SMILES notation for [(2S)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (2E,4E)-octadeca-2,4-dienoate?

The canonical SMILES for [(2S)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (2E,4E)-octadeca-2,4-dienoate is CCCC/C=C/C/C=C/CCCCCCCC(=O)O[C@@H](COC(=O)/C=C/C=C/CCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)[C@H](O)C1O.

What is the InChIKey of [(2S)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (2E,4E)-octadeca-2,4-dienoate?

The InChIKey is FVPGVYSYGJYIQY-LZANVXPHSA-N. The full InChI is InChI=1S/C44H77O13P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-37(45)54-34-36(35-55-58(52,53)57-44-42(50)40(48)39(47)41(49)43(44)51)56-38(46)33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h10,12,16,18,26,28,30,32,36,39-44,47-51H,3-9,11,13-15,17,19-25,27,29,31,33-35H2,1-2H3,(H,52,53)/b12-10+,18-16+,28-26+,32-30+/t36-,39?,40-,41?,42?,43?,44?/m0/s1.

What are the key properties of [(2S)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (2E,4E)-octadeca-2,4-dienoate?

[(2S)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (2E,4E)-octadeca-2,4-dienoate has a molecular weight of 845.06 g/mol, XLogP of 8.00, 35 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (2E,4E)-octadeca-2,4-dienoate is sourced from PubChem (CID 134731011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).