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

C50H96NO12P — CID 165207511

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

[3-hydroxy-2-[[(11Z,14Z)-3-hydroxyhexacosa-11,14-dienoyl]amino]octadecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate (PubChem CID 165207511) has the molecular formula C50H96NO12P and a molecular weight of 934.29 g/mol. Its IUPAC name is [3-hydroxy-2-[[(11Z,14Z)-3-hydroxyhexacosa-11,14-dienoyl]amino]octadecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate.

Molecular Properties

• Compound Name: [3-hydroxy-2-[[(11Z,14Z)-3-hydroxyhexacosa-11,14-dienoyl]amino]octadecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate
• PubChem CID: 165207511
• Molecular Formula: C50H96NO12P
• Molecular Weight: 934.29 g/mol
• Exact Mass: 933.67
• IUPAC Name: [3-hydroxy-2-[[(11Z,14Z)-3-hydroxyhexacosa-11,14-dienoyl]amino]octadecyl] (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)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C50H96NO12P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-27-29-31-33-35-37-41(52)39-44(54)51-42(43(53)38-36-34-32-30-28-25-16-14-12-10-8-6-4-2)40-62-64(60,61)63-50-48(58)46(56)45(55)47(57)49(50)59/h20-21,23-24,41-43,45-50,52-53,55-59H,3-19,22,25-40H2,1-2H3,(H,51,54)(H,60,61)/b21-20-,24-23-
• InChIKey: FCZBYSVPBZQDFC-IFLFXUNCSA-N
• XLogP: 9.54
• TPSA: 226.47 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 43
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	934.29
LogP ≤ 5	9.54
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]octadecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate?

The IUPAC name of [3-hydroxy-2-[[(11Z,14Z)-3-hydroxyhexacosa-11,14-dienoyl]amino]octadecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate (CID 165207511) is [3-hydroxy-2-[[(11Z,14Z)-3-hydroxyhexacosa-11,14-dienoyl]amino]octadecyl] (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]octadecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate?

The canonical SMILES for [3-hydroxy-2-[[(11Z,14Z)-3-hydroxyhexacosa-11,14-dienoyl]amino]octadecyl] (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)CCCCCCCCCCCCCCC.

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

The InChIKey is FCZBYSVPBZQDFC-IFLFXUNCSA-N. The full InChI is InChI=1S/C50H96NO12P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-27-29-31-33-35-37-41(52)39-44(54)51-42(43(53)38-36-34-32-30-28-25-16-14-12-10-8-6-4-2)40-62-64(60,61)63-50-48(58)46(56)45(55)47(57)49(50)59/h20-21,23-24,41-43,45-50,52-53,55-59H,3-19,22,25-40H2,1-2H3,(H,51,54)(H,60,61)/b21-20-,24-23-.

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

[3-hydroxy-2-[[(11Z,14Z)-3-hydroxyhexacosa-11,14-dienoyl]amino]octadecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate has a molecular weight of 934.29 g/mol, XLogP of 9.54, 43 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]octadecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate is sourced from PubChem (CID 165207511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).