[1-heptadecanoyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] 14-hydroxyicosa-5,8,11,15,17-pentaenoate

C46H79O14P — CID 133053284

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

[1-heptadecanoyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] 14-hydroxyicosa-5,8,11,15,17-pentaenoate (PubChem CID 133053284) has the molecular formula C46H79O14P and a molecular weight of 887.10 g/mol. Its IUPAC name is [1-heptadecanoyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] 14-hydroxyicosa-5,8,11,15,17-pentaenoate.

Molecular Properties

• Compound Name: [1-heptadecanoyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] 14-hydroxyicosa-5,8,11,15,17-pentaenoate
• PubChem CID: 133053284
• Molecular Formula: C46H79O14P
• Molecular Weight: 887.10 g/mol
• Exact Mass: 886.52
• IUPAC Name: [1-heptadecanoyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] 14-hydroxyicosa-5,8,11,15,17-pentaenoate
• SMILES: CCC=CC=CC(O)CC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O
• InChI: InChI=1S/C46H79O14P/c1-3-5-7-9-10-11-12-13-14-15-19-22-25-29-33-39(48)57-35-38(36-58-61(55,56)60-46-44(53)42(51)41(50)43(52)45(46)54)59-40(49)34-30-26-23-20-17-16-18-21-24-28-32-37(47)31-27-8-6-4-2/h6,8,16,18,20,23-24,27-28,31,37-38,41-47,50-54H,3-5,7,9-15,17,19,21-22,25-26,29-30,32-36H2,1-2H3,(H,55,56)
• InChIKey: ZHPOXIRXNWYFHZ-UHFFFAOYSA-N
• XLogP: 7.53
• TPSA: 229.74 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 36
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	887.10
LogP ≤ 5	7.53
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-heptadecanoyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] 14-hydroxyicosa-5,8,11,15,17-pentaenoate?

The IUPAC name of [1-heptadecanoyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] 14-hydroxyicosa-5,8,11,15,17-pentaenoate (CID 133053284) is [1-heptadecanoyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] 14-hydroxyicosa-5,8,11,15,17-pentaenoate.

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

The canonical SMILES for [1-heptadecanoyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] 14-hydroxyicosa-5,8,11,15,17-pentaenoate is CCC=CC=CC(O)CC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O.

What is the InChIKey of [1-heptadecanoyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] 14-hydroxyicosa-5,8,11,15,17-pentaenoate?

The InChIKey is ZHPOXIRXNWYFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H79O14P/c1-3-5-7-9-10-11-12-13-14-15-19-22-25-29-33-39(48)57-35-38(36-58-61(55,56)60-46-44(53)42(51)41(50)43(52)45(46)54)59-40(49)34-30-26-23-20-17-16-18-21-24-28-32-37(47)31-27-8-6-4-2/h6,8,16,18,20,23-24,27-28,31,37-38,41-47,50-54H,3-5,7,9-15,17,19,21-22,25-26,29-30,32-36H2,1-2H3,(H,55,56).

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

[1-heptadecanoyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] 14-hydroxyicosa-5,8,11,15,17-pentaenoate has a molecular weight of 887.10 g/mol, XLogP of 7.53, 36 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [1-heptadecanoyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] 14-hydroxyicosa-5,8,11,15,17-pentaenoate is sourced from PubChem (CID 133053284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).