[1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoxy]propan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate

C48H85O12P — CID 165320522

About [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoxy]propan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate

[1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoxy]propan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate (PubChem CID 165320522) has the molecular formula C48H85O12P and a molecular weight of 885.17 g/mol. Its IUPAC name is [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoxy]propan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate.

Molecular Properties

• Compound Name: [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoxy]propan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate
• PubChem CID: 165320522
• Molecular Formula: C48H85O12P
• Molecular Weight: 885.17 g/mol
• Exact Mass: 884.58
• IUPAC Name: [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoxy]propan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OC(COCCCCCCCC/C=C\C/C=C\CCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O
• InChI: InChI=1S/C48H85O12P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(49)59-41(40-58-61(55,56)60-48-46(53)44(51)43(50)45(52)47(48)54)39-57-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19-20,22,41,43-48,50-54H,3-4,6,8-10,12,15,18,21,23-40H2,1-2H3,(H,55,56)/b7-5-,13-11-,16-14-,19-17-,22-20-
• InChIKey: XDLUSZGUPLAFCM-JCXYDHFESA-N
• XLogP: 9.81
• TPSA: 192.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 39
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	885.17
LogP ≤ 5	9.81
H-Bond Donors ≤ 5	6
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 [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoxy]propan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate?

The IUPAC name of [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoxy]propan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate (CID 165320522) is [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoxy]propan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate.

What is the SMILES notation for [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoxy]propan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate?

The canonical SMILES for [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoxy]propan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate is CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OC(COCCCCCCCC/C=C\C/C=C\CCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O.

What is the InChIKey of [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoxy]propan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate?

The InChIKey is XDLUSZGUPLAFCM-JCXYDHFESA-N. The full InChI is InChI=1S/C48H85O12P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(49)59-41(40-58-61(55,56)60-48-46(53)44(51)43(50)45(52)47(48)54)39-57-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19-20,22,41,43-48,50-54H,3-4,6,8-10,12,15,18,21,23-40H2,1-2H3,(H,55,56)/b7-5-,13-11-,16-14-,19-17-,22-20-.

What are the key properties of [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoxy]propan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate?

[1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoxy]propan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate has a molecular weight of 885.17 g/mol, XLogP of 9.81, 39 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoxy]propan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate is sourced from PubChem (CID 165320522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).