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

C52H97O13P — CID 134750022

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

[(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(2E,4E)-octadeca-2,4-dienoyl]oxypropyl] pentacosanoate (PubChem CID 134750022) has the molecular formula C52H97O13P and a molecular weight of 961.31 g/mol. Its IUPAC name is [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(2E,4E)-octadeca-2,4-dienoyl]oxypropyl] pentacosanoate.

Molecular Properties

• Compound Name: [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(2E,4E)-octadeca-2,4-dienoyl]oxypropyl] pentacosanoate
• PubChem CID: 134750022
• Molecular Formula: C52H97O13P
• Molecular Weight: 961.31 g/mol
• Exact Mass: 960.67
• IUPAC Name: [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(2E,4E)-octadeca-2,4-dienoyl]oxypropyl] pentacosanoate
• SMILES: CCCCCCCCCCCCC/C=C/C=C/C(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)[C@H](O)C1O
• InChI: InChI=1S/C52H97O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-28-30-32-34-36-38-40-45(53)62-42-44(43-63-66(60,61)65-52-50(58)48(56)47(55)49(57)51(52)59)64-46(54)41-39-37-35-33-31-29-26-18-16-14-12-10-8-6-4-2/h35,37,39,41,44,47-52,55-59H,3-34,36,38,40,42-43H2,1-2H3,(H,60,61)/b37-35+,41-39+/t44-,47?,48-,49?,50?,51?,52?/m0/s1
• InChIKey: MMWWMNIFZBPDNO-LLAXRKJLSA-N
• XLogP: 11.57
• TPSA: 209.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 45
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	961.31
LogP ≤ 5	11.57
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)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(2E,4E)-octadeca-2,4-dienoyl]oxypropyl] pentacosanoate?

The IUPAC name of [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(2E,4E)-octadeca-2,4-dienoyl]oxypropyl] pentacosanoate (CID 134750022) is [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(2E,4E)-octadeca-2,4-dienoyl]oxypropyl] pentacosanoate.

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

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

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

The InChIKey is MMWWMNIFZBPDNO-LLAXRKJLSA-N. The full InChI is InChI=1S/C52H97O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-28-30-32-34-36-38-40-45(53)62-42-44(43-63-66(60,61)65-52-50(58)48(56)47(55)49(57)51(52)59)64-46(54)41-39-37-35-33-31-29-26-18-16-14-12-10-8-6-4-2/h35,37,39,41,44,47-52,55-59H,3-34,36,38,40,42-43H2,1-2H3,(H,60,61)/b37-35+,41-39+/t44-,47?,48-,49?,50?,51?,52?/m0/s1.

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

[(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(2E,4E)-octadeca-2,4-dienoyl]oxypropyl] pentacosanoate has a molecular weight of 961.31 g/mol, XLogP of 11.57, 45 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(2E,4E)-octadeca-2,4-dienoyl]oxypropyl] pentacosanoate is sourced from PubChem (CID 134750022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).