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

C55H108NO12P — CID 165333475

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

[3-hydroxy-2-[[(Z)-3-hydroxyhexacos-11-enoyl]amino]tricosyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate (PubChem CID 165333475) has the molecular formula C55H108NO12P and a molecular weight of 1006.44 g/mol. Its IUPAC name is [3-hydroxy-2-[[(Z)-3-hydroxyhexacos-11-enoyl]amino]tricosyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate.

Molecular Properties

• Compound Name: [3-hydroxy-2-[[(Z)-3-hydroxyhexacos-11-enoyl]amino]tricosyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate
• PubChem CID: 165333475
• Molecular Formula: C55H108NO12P
• Molecular Weight: 1006.44 g/mol
• Exact Mass: 1005.76
• IUPAC Name: [3-hydroxy-2-[[(Z)-3-hydroxyhexacos-11-enoyl]amino]tricosyl] (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)CCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C55H108NO12P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-30-32-34-36-38-40-42-46(57)44-49(59)56-47(45-67-69(65,66)68-55-53(63)51(61)50(60)52(62)54(55)64)48(58)43-41-39-37-35-33-31-29-27-22-20-18-16-14-12-10-8-6-4-2/h26,28,46-48,50-55,57-58,60-64H,3-25,27,29-45H2,1-2H3,(H,56,59)(H,65,66)/b28-26-
• InChIKey: ZDAPKSXVFABANW-SGEDCAFJSA-N
• XLogP: 11.71
• TPSA: 226.47 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 49
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1006.44
LogP ≤ 5	11.71
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]tricosyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate?

The IUPAC name of [3-hydroxy-2-[[(Z)-3-hydroxyhexacos-11-enoyl]amino]tricosyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate (CID 165333475) is [3-hydroxy-2-[[(Z)-3-hydroxyhexacos-11-enoyl]amino]tricosyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate.

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

The canonical SMILES for [3-hydroxy-2-[[(Z)-3-hydroxyhexacos-11-enoyl]amino]tricosyl] (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)CCCCCCCCCCCCCCCCCCCC.

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

The InChIKey is ZDAPKSXVFABANW-SGEDCAFJSA-N. The full InChI is InChI=1S/C55H108NO12P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-30-32-34-36-38-40-42-46(57)44-49(59)56-47(45-67-69(65,66)68-55-53(63)51(61)50(60)52(62)54(55)64)48(58)43-41-39-37-35-33-31-29-27-22-20-18-16-14-12-10-8-6-4-2/h26,28,46-48,50-55,57-58,60-64H,3-25,27,29-45H2,1-2H3,(H,56,59)(H,65,66)/b28-26-.

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

[3-hydroxy-2-[[(Z)-3-hydroxyhexacos-11-enoyl]amino]tricosyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate has a molecular weight of 1006.44 g/mol, XLogP of 11.71, 49 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]tricosyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate is sourced from PubChem (CID 165333475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).