[1-[(15Z,18Z)-hexacosa-15,18-dienoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] tetradecanoate

C49H93O12P — CID 165292702

About [1-[(15Z,18Z)-hexacosa-15,18-dienoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] tetradecanoate

[1-[(15Z,18Z)-hexacosa-15,18-dienoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] tetradecanoate (PubChem CID 165292702) has the molecular formula C49H93O12P and a molecular weight of 905.24 g/mol. Its IUPAC name is [1-[(15Z,18Z)-hexacosa-15,18-dienoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] tetradecanoate.

Molecular Properties

• Compound Name: [1-[(15Z,18Z)-hexacosa-15,18-dienoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] tetradecanoate
• PubChem CID: 165292702
• Molecular Formula: C49H93O12P
• Molecular Weight: 905.24 g/mol
• Exact Mass: 904.64
• IUPAC Name: [1-[(15Z,18Z)-hexacosa-15,18-dienoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] tetradecanoate
• SMILES: CCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCOCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCC
• InChI: InChI=1S/C49H93O12P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-58-40-42(60-43(50)38-36-34-32-30-28-14-12-10-8-6-4-2)41-59-62(56,57)61-49-47(54)45(52)44(51)46(53)48(49)55/h15-16,18-19,42,44-49,51-55H,3-14,17,20-41H2,1-2H3,(H,56,57)/b16-15-,19-18-
• InChIKey: SCSVVFDYUWQYRQ-GJLVVWLQSA-N
• XLogP: 10.87
• TPSA: 192.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 43
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	905.24
LogP ≤ 5	10.87
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-[(15Z,18Z)-hexacosa-15,18-dienoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] tetradecanoate?

The IUPAC name of [1-[(15Z,18Z)-hexacosa-15,18-dienoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] tetradecanoate (CID 165292702) is [1-[(15Z,18Z)-hexacosa-15,18-dienoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] tetradecanoate.

What is the SMILES notation for [1-[(15Z,18Z)-hexacosa-15,18-dienoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] tetradecanoate?

The canonical SMILES for [1-[(15Z,18Z)-hexacosa-15,18-dienoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] tetradecanoate is CCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCOCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCC.

What is the InChIKey of [1-[(15Z,18Z)-hexacosa-15,18-dienoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] tetradecanoate?

The InChIKey is SCSVVFDYUWQYRQ-GJLVVWLQSA-N. The full InChI is InChI=1S/C49H93O12P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-58-40-42(60-43(50)38-36-34-32-30-28-14-12-10-8-6-4-2)41-59-62(56,57)61-49-47(54)45(52)44(51)46(53)48(49)55/h15-16,18-19,42,44-49,51-55H,3-14,17,20-41H2,1-2H3,(H,56,57)/b16-15-,19-18-.

What are the key properties of [1-[(15Z,18Z)-hexacosa-15,18-dienoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] tetradecanoate?

[1-[(15Z,18Z)-hexacosa-15,18-dienoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] tetradecanoate has a molecular weight of 905.24 g/mol, XLogP of 10.87, 43 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(15Z,18Z)-hexacosa-15,18-dienoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] tetradecanoate is sourced from PubChem (CID 165292702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).