[(2S)-2-hexadecanoyloxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (2E,4E)-octadeca-2,4-dienoate

C43H79O13P — CID 134723355

About [(2S)-2-hexadecanoyloxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (2E,4E)-octadeca-2,4-dienoate

[(2S)-2-hexadecanoyloxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (2E,4E)-octadeca-2,4-dienoate (PubChem CID 134723355) has the molecular formula C43H79O13P and a molecular weight of 835.07 g/mol. Its IUPAC name is [(2S)-2-hexadecanoyloxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (2E,4E)-octadeca-2,4-dienoate.

Molecular Properties

• Compound Name: [(2S)-2-hexadecanoyloxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (2E,4E)-octadeca-2,4-dienoate
• PubChem CID: 134723355
• Molecular Formula: C43H79O13P
• Molecular Weight: 835.07 g/mol
• Exact Mass: 834.53
• IUPAC Name: [(2S)-2-hexadecanoyloxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (2E,4E)-octadeca-2,4-dienoate
• SMILES: CCCCCCCCCCCCC/C=C/C=C/C(=O)OC[C@@H](COP(=O)(O)OC1C(O)C(O)C(O)[C@H](O)C1O)OC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C43H79O13P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(44)53-33-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)55-37(45)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h25,27,29,31,35,38-43,46-50H,3-24,26,28,30,32-34H2,1-2H3,(H,51,52)/b27-25+,31-29+/t35-,38?,39-,40?,41?,42?,43?/m0/s1
• InChIKey: CCROGRZTJJFXBA-VMVAAKOSSA-N
• XLogP: 8.06
• TPSA: 209.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 36
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	835.07
LogP ≤ 5	8.06
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': '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-hexadecanoyloxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (2E,4E)-octadeca-2,4-dienoate?

The IUPAC name of [(2S)-2-hexadecanoyloxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (2E,4E)-octadeca-2,4-dienoate (CID 134723355) is [(2S)-2-hexadecanoyloxy-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-hexadecanoyloxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (2E,4E)-octadeca-2,4-dienoate?

The canonical SMILES for [(2S)-2-hexadecanoyloxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (2E,4E)-octadeca-2,4-dienoate is CCCCCCCCCCCCC/C=C/C=C/C(=O)OC[C@@H](COP(=O)(O)OC1C(O)C(O)C(O)[C@H](O)C1O)OC(=O)CCCCCCCCCCCCCCC.

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

The InChIKey is CCROGRZTJJFXBA-VMVAAKOSSA-N. The full InChI is InChI=1S/C43H79O13P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(44)53-33-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)55-37(45)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h25,27,29,31,35,38-43,46-50H,3-24,26,28,30,32-34H2,1-2H3,(H,51,52)/b27-25+,31-29+/t35-,38?,39-,40?,41?,42?,43?/m0/s1.

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

[(2S)-2-hexadecanoyloxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (2E,4E)-octadeca-2,4-dienoate has a molecular weight of 835.07 g/mol, XLogP of 8.06, 36 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-hexadecanoyloxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (2E,4E)-octadeca-2,4-dienoate is sourced from PubChem (CID 134723355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).