[1-heptadecanoyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate

C48H87O13P — CID 138188436

About [1-heptadecanoyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate

[1-heptadecanoyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate (PubChem CID 138188436) has the molecular formula C48H87O13P and a molecular weight of 903.18 g/mol. Its IUPAC name is [1-heptadecanoyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate.

Molecular Properties

• Compound Name: [1-heptadecanoyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate
• PubChem CID: 138188436
• Molecular Formula: C48H87O13P
• Molecular Weight: 903.18 g/mol
• Exact Mass: 902.59
• IUPAC Name: [1-heptadecanoyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O
• InChI: InChI=1S/C48H87O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-42(50)60-40(39-59-62(56,57)61-48-46(54)44(52)43(51)45(53)47(48)55)38-58-41(49)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,40,43-48,51-55H,3-10,12,14-16,18,20,23-39H2,1-2H3,(H,56,57)/b13-11-,19-17-,22-21-
• InChIKey: JRLSYSJZLIUHRG-WDTHWMLCSA-N
• XLogP: 9.78
• TPSA: 209.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 40
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	903.18
LogP ≤ 5	9.78
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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-heptadecanoyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate?

The IUPAC name of [1-heptadecanoyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate (CID 138188436) is [1-heptadecanoyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate.

What is the SMILES notation for [1-heptadecanoyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate?

The canonical SMILES for [1-heptadecanoyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate is CCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=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] (10Z,13Z,16Z)-docosa-10,13,16-trienoate?

The InChIKey is JRLSYSJZLIUHRG-WDTHWMLCSA-N. The full InChI is InChI=1S/C48H87O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-42(50)60-40(39-59-62(56,57)61-48-46(54)44(52)43(51)45(53)47(48)55)38-58-41(49)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,40,43-48,51-55H,3-10,12,14-16,18,20,23-39H2,1-2H3,(H,56,57)/b13-11-,19-17-,22-21-.

What are the key properties of [1-heptadecanoyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate?

[1-heptadecanoyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate has a molecular weight of 903.18 g/mol, XLogP of 9.78, 40 rotatable bonds, 6 hydrogen bond donors, and 12 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] (10Z,13Z,16Z)-docosa-10,13,16-trienoate is sourced from PubChem (CID 138188436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).