[3-hydroxy-2-[[(Z)-3-hydroxyhexadec-7-enoyl]amino]hexacosyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate

C48H94NO12P — CID 165309396

About [3-hydroxy-2-[[(Z)-3-hydroxyhexadec-7-enoyl]amino]hexacosyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate

[3-hydroxy-2-[[(Z)-3-hydroxyhexadec-7-enoyl]amino]hexacosyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate (PubChem CID 165309396) has the molecular formula C48H94NO12P and a molecular weight of 908.25 g/mol. Its IUPAC name is [3-hydroxy-2-[[(Z)-3-hydroxyhexadec-7-enoyl]amino]hexacosyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate.

Molecular Properties

• Compound Name: [3-hydroxy-2-[[(Z)-3-hydroxyhexadec-7-enoyl]amino]hexacosyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate
• PubChem CID: 165309396
• Molecular Formula: C48H94NO12P
• Molecular Weight: 908.25 g/mol
• Exact Mass: 907.65
• IUPAC Name: [3-hydroxy-2-[[(Z)-3-hydroxyhexadec-7-enoyl]amino]hexacosyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate
• SMILES: CCCCCCCC/C=C\CCCC(O)CC(=O)NC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C48H94NO12P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-28-30-32-34-36-41(51)40(38-60-62(58,59)61-48-46(56)44(54)43(53)45(55)47(48)57)49-42(52)37-39(50)35-33-31-29-27-25-14-12-10-8-6-4-2/h27,29,39-41,43-48,50-51,53-57H,3-26,28,30-38H2,1-2H3,(H,49,52)(H,58,59)/b29-27-
• InChIKey: VKQAIIMUGCPMPJ-OHYPFYFLSA-N
• XLogP: 8.98
• TPSA: 226.47 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 42
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	908.25
LogP ≤ 5	8.98
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-hydroxyhexadec-7-enoyl]amino]hexacosyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate?

The IUPAC name of [3-hydroxy-2-[[(Z)-3-hydroxyhexadec-7-enoyl]amino]hexacosyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate (CID 165309396) is [3-hydroxy-2-[[(Z)-3-hydroxyhexadec-7-enoyl]amino]hexacosyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate.

What is the SMILES notation for [3-hydroxy-2-[[(Z)-3-hydroxyhexadec-7-enoyl]amino]hexacosyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate?

The canonical SMILES for [3-hydroxy-2-[[(Z)-3-hydroxyhexadec-7-enoyl]amino]hexacosyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate is CCCCCCCC/C=C\CCCC(O)CC(=O)NC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [3-hydroxy-2-[[(Z)-3-hydroxyhexadec-7-enoyl]amino]hexacosyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate?

The InChIKey is VKQAIIMUGCPMPJ-OHYPFYFLSA-N. The full InChI is InChI=1S/C48H94NO12P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-28-30-32-34-36-41(51)40(38-60-62(58,59)61-48-46(56)44(54)43(53)45(55)47(48)57)49-42(52)37-39(50)35-33-31-29-27-25-14-12-10-8-6-4-2/h27,29,39-41,43-48,50-51,53-57H,3-26,28,30-38H2,1-2H3,(H,49,52)(H,58,59)/b29-27-.

What are the key properties of [3-hydroxy-2-[[(Z)-3-hydroxyhexadec-7-enoyl]amino]hexacosyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate?

[3-hydroxy-2-[[(Z)-3-hydroxyhexadec-7-enoyl]amino]hexacosyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate has a molecular weight of 908.25 g/mol, XLogP of 8.98, 42 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-hydroxyhexadec-7-enoyl]amino]hexacosyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate is sourced from PubChem (CID 165309396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).