[3-hydroxy-2-[[(Z)-3-hydroxyhexacos-11-enoyl]amino]dodecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate

C44H86NO12P — CID 165198191

About [3-hydroxy-2-[[(Z)-3-hydroxyhexacos-11-enoyl]amino]dodecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate

[3-hydroxy-2-[[(Z)-3-hydroxyhexacos-11-enoyl]amino]dodecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate (PubChem CID 165198191) has the molecular formula C44H86NO12P and a molecular weight of 852.14 g/mol. Its IUPAC name is [3-hydroxy-2-[[(Z)-3-hydroxyhexacos-11-enoyl]amino]dodecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate.

Molecular Properties

• Compound Name: [3-hydroxy-2-[[(Z)-3-hydroxyhexacos-11-enoyl]amino]dodecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate
• PubChem CID: 165198191
• Molecular Formula: C44H86NO12P
• Molecular Weight: 852.14 g/mol
• Exact Mass: 851.59
• IUPAC Name: [3-hydroxy-2-[[(Z)-3-hydroxyhexacos-11-enoyl]amino]dodecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate
• SMILES: CCCCCCCCCCCCCC/C=C\CCCCCCCC(O)CC(=O)NC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)C(O)CCCCCCCCC
• InChI: InChI=1S/C44H86NO12P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-27-29-31-35(46)33-38(48)45-36(37(47)32-30-28-25-10-8-6-4-2)34-56-58(54,55)57-44-42(52)40(50)39(49)41(51)43(44)53/h20-21,35-37,39-44,46-47,49-53H,3-19,22-34H2,1-2H3,(H,45,48)(H,54,55)/b21-20-
• InChIKey: CRPAFKXDPFYPTD-MRCUWXFGSA-N
• XLogP: 7.42
• TPSA: 226.47 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 38
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	852.14
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

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'}

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2-[[(Z)-3-hydroxyhexacos-11-enoyl]amino]dodecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate?

The IUPAC name of [3-hydroxy-2-[[(Z)-3-hydroxyhexacos-11-enoyl]amino]dodecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate (CID 165198191) is [3-hydroxy-2-[[(Z)-3-hydroxyhexacos-11-enoyl]amino]dodecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate.

What is the SMILES notation for [3-hydroxy-2-[[(Z)-3-hydroxyhexacos-11-enoyl]amino]dodecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate?

The canonical SMILES for [3-hydroxy-2-[[(Z)-3-hydroxyhexacos-11-enoyl]amino]dodecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate is CCCCCCCCCCCCCC/C=C\CCCCCCCC(O)CC(=O)NC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)C(O)CCCCCCCCC.

What is the InChIKey of [3-hydroxy-2-[[(Z)-3-hydroxyhexacos-11-enoyl]amino]dodecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate?

The InChIKey is CRPAFKXDPFYPTD-MRCUWXFGSA-N. The full InChI is InChI=1S/C44H86NO12P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-27-29-31-35(46)33-38(48)45-36(37(47)32-30-28-25-10-8-6-4-2)34-56-58(54,55)57-44-42(52)40(50)39(49)41(51)43(44)53/h20-21,35-37,39-44,46-47,49-53H,3-19,22-34H2,1-2H3,(H,45,48)(H,54,55)/b21-20-.

What are the key properties of [3-hydroxy-2-[[(Z)-3-hydroxyhexacos-11-enoyl]amino]dodecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate?

[3-hydroxy-2-[[(Z)-3-hydroxyhexacos-11-enoyl]amino]dodecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate has a molecular weight of 852.14 g/mol, XLogP of 7.42, 38 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-hydroxy-2-[[(Z)-3-hydroxyhexacos-11-enoyl]amino]dodecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate is sourced from PubChem (CID 165198191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).