[3-hydroxy-2-[[(11Z,14Z)-3-hydroxyhexacosa-11,14-dienoyl]amino]nonadecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate

C51H98NO12P — CID 165261556

About [3-hydroxy-2-[[(11Z,14Z)-3-hydroxyhexacosa-11,14-dienoyl]amino]nonadecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate

[3-hydroxy-2-[[(11Z,14Z)-3-hydroxyhexacosa-11,14-dienoyl]amino]nonadecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate (PubChem CID 165261556) has the molecular formula C51H98NO12P and a molecular weight of 948.31 g/mol. Its IUPAC name is [3-hydroxy-2-[[(11Z,14Z)-3-hydroxyhexacosa-11,14-dienoyl]amino]nonadecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate.

Molecular Properties

• Compound Name: [3-hydroxy-2-[[(11Z,14Z)-3-hydroxyhexacosa-11,14-dienoyl]amino]nonadecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate
• PubChem CID: 165261556
• Molecular Formula: C51H98NO12P
• Molecular Weight: 948.31 g/mol
• Exact Mass: 947.68
• IUPAC Name: [3-hydroxy-2-[[(11Z,14Z)-3-hydroxyhexacosa-11,14-dienoyl]amino]nonadecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate
• SMILES: CCCCCCCCCCC/C=C\C/C=C\CCCCCCCC(O)CC(=O)NC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C51H98NO12P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-42(53)40-45(55)52-43(41-63-65(61,62)64-51-49(59)47(57)46(56)48(58)50(51)60)44(54)39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2/h21-22,24-25,42-44,46-51,53-54,56-60H,3-20,23,26-41H2,1-2H3,(H,52,55)(H,61,62)/b22-21-,25-24-
• InChIKey: NJMXPITYMVPSOF-HLEFPVAISA-N
• XLogP: 9.93
• TPSA: 226.47 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 44
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	948.31
LogP ≤ 5	9.93
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-[[(11Z,14Z)-3-hydroxyhexacosa-11,14-dienoyl]amino]nonadecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate?

The IUPAC name of [3-hydroxy-2-[[(11Z,14Z)-3-hydroxyhexacosa-11,14-dienoyl]amino]nonadecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate (CID 165261556) is [3-hydroxy-2-[[(11Z,14Z)-3-hydroxyhexacosa-11,14-dienoyl]amino]nonadecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate.

What is the SMILES notation for [3-hydroxy-2-[[(11Z,14Z)-3-hydroxyhexacosa-11,14-dienoyl]amino]nonadecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate?

The canonical SMILES for [3-hydroxy-2-[[(11Z,14Z)-3-hydroxyhexacosa-11,14-dienoyl]amino]nonadecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate is CCCCCCCCCCC/C=C\C/C=C\CCCCCCCC(O)CC(=O)NC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCCCC.

What is the InChIKey of [3-hydroxy-2-[[(11Z,14Z)-3-hydroxyhexacosa-11,14-dienoyl]amino]nonadecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate?

The InChIKey is NJMXPITYMVPSOF-HLEFPVAISA-N. The full InChI is InChI=1S/C51H98NO12P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-42(53)40-45(55)52-43(41-63-65(61,62)64-51-49(59)47(57)46(56)48(58)50(51)60)44(54)39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2/h21-22,24-25,42-44,46-51,53-54,56-60H,3-20,23,26-41H2,1-2H3,(H,52,55)(H,61,62)/b22-21-,25-24-.

What are the key properties of [3-hydroxy-2-[[(11Z,14Z)-3-hydroxyhexacosa-11,14-dienoyl]amino]nonadecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate?

[3-hydroxy-2-[[(11Z,14Z)-3-hydroxyhexacosa-11,14-dienoyl]amino]nonadecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate has a molecular weight of 948.31 g/mol, XLogP of 9.93, 44 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-hydroxy-2-[[(11Z,14Z)-3-hydroxyhexacosa-11,14-dienoyl]amino]nonadecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate is sourced from PubChem (CID 165261556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).