[1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-octadec-9-enoyloxypropan-2-yl] 14-hydroxyicosa-5,8,11,15,17-pentaenoate

C47H79O14P — CID 133053313

About [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-octadec-9-enoyloxypropan-2-yl] 14-hydroxyicosa-5,8,11,15,17-pentaenoate

[1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-octadec-9-enoyloxypropan-2-yl] 14-hydroxyicosa-5,8,11,15,17-pentaenoate (PubChem CID 133053313) has the molecular formula C47H79O14P and a molecular weight of 899.11 g/mol. Its IUPAC name is [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-octadec-9-enoyloxypropan-2-yl] 14-hydroxyicosa-5,8,11,15,17-pentaenoate.

Molecular Properties

• Compound Name: [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-octadec-9-enoyloxypropan-2-yl] 14-hydroxyicosa-5,8,11,15,17-pentaenoate
• PubChem CID: 133053313
• Molecular Formula: C47H79O14P
• Molecular Weight: 899.11 g/mol
• Exact Mass: 898.52
• IUPAC Name: [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-octadec-9-enoyloxypropan-2-yl] 14-hydroxyicosa-5,8,11,15,17-pentaenoate
• SMILES: CCC=CC=CC(O)CC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O
• InChI: InChI=1S/C47H79O14P/c1-3-5-7-9-10-11-12-13-14-15-16-20-23-26-30-34-40(49)58-36-39(37-59-62(56,57)61-47-45(54)43(52)42(51)44(53)46(47)55)60-41(50)35-31-27-24-21-18-17-19-22-25-29-33-38(48)32-28-8-6-4-2/h6,8,13-14,17,19,21,24-25,28-29,32,38-39,42-48,51-55H,3-5,7,9-12,15-16,18,20,22-23,26-27,30-31,33-37H2,1-2H3,(H,56,57)
• InChIKey: KDHFUUZULPVIIH-UHFFFAOYSA-N
• XLogP: 7.69
• TPSA: 229.74 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 36
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	899.11
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-octadec-9-enoyloxypropan-2-yl] 14-hydroxyicosa-5,8,11,15,17-pentaenoate?

The IUPAC name of [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-octadec-9-enoyloxypropan-2-yl] 14-hydroxyicosa-5,8,11,15,17-pentaenoate (CID 133053313) is [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-octadec-9-enoyloxypropan-2-yl] 14-hydroxyicosa-5,8,11,15,17-pentaenoate.

What is the SMILES notation for [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-octadec-9-enoyloxypropan-2-yl] 14-hydroxyicosa-5,8,11,15,17-pentaenoate?

The canonical SMILES for [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-octadec-9-enoyloxypropan-2-yl] 14-hydroxyicosa-5,8,11,15,17-pentaenoate is CCC=CC=CC(O)CC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)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-octadec-9-enoyloxypropan-2-yl] 14-hydroxyicosa-5,8,11,15,17-pentaenoate?

The InChIKey is KDHFUUZULPVIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H79O14P/c1-3-5-7-9-10-11-12-13-14-15-16-20-23-26-30-34-40(49)58-36-39(37-59-62(56,57)61-47-45(54)43(52)42(51)44(53)46(47)55)60-41(50)35-31-27-24-21-18-17-19-22-25-29-33-38(48)32-28-8-6-4-2/h6,8,13-14,17,19,21,24-25,28-29,32,38-39,42-48,51-55H,3-5,7,9-12,15-16,18,20,22-23,26-27,30-31,33-37H2,1-2H3,(H,56,57).

What are the key properties of [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-octadec-9-enoyloxypropan-2-yl] 14-hydroxyicosa-5,8,11,15,17-pentaenoate?

[1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-octadec-9-enoyloxypropan-2-yl] 14-hydroxyicosa-5,8,11,15,17-pentaenoate has a molecular weight of 899.11 g/mol, XLogP of 7.69, 36 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-octadec-9-enoyloxypropan-2-yl] 14-hydroxyicosa-5,8,11,15,17-pentaenoate is sourced from PubChem (CID 133053313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).