[2-hydroxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] (Z)-tetracos-13-enoate

C33H63O12P — CID 138166675

About [2-hydroxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] (Z)-tetracos-13-enoate

[2-hydroxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] (Z)-tetracos-13-enoate (PubChem CID 138166675) has the molecular formula C33H63O12P and a molecular weight of 682.83 g/mol. Its IUPAC name is [2-hydroxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] (Z)-tetracos-13-enoate.

Molecular Properties

• Compound Name: [2-hydroxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] (Z)-tetracos-13-enoate
• PubChem CID: 138166675
• Molecular Formula: C33H63O12P
• Molecular Weight: 682.83 g/mol
• Exact Mass: 682.41
• IUPAC Name: [2-hydroxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] (Z)-tetracos-13-enoate
• SMILES: CCCCCCCCCC/C=C\CCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O
• InChI: InChI=1S/C33H63O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27(35)43-24-26(34)25-44-46(41,42)45-33-31(39)29(37)28(36)30(38)32(33)40/h11-12,26,28-34,36-40H,2-10,13-25H2,1H3,(H,41,42)/b12-11-
• InChIKey: HBWXFEQIMXZHKF-QXMHVHEDSA-N
• XLogP: 4.59
• TPSA: 203.44 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 28
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	682.83
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	7
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 [2-hydroxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] (Z)-tetracos-13-enoate?

The IUPAC name of [2-hydroxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] (Z)-tetracos-13-enoate (CID 138166675) is [2-hydroxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] (Z)-tetracos-13-enoate.

What is the SMILES notation for [2-hydroxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] (Z)-tetracos-13-enoate?

The canonical SMILES for [2-hydroxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] (Z)-tetracos-13-enoate is CCCCCCCCCC/C=C\CCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O.

What is the InChIKey of [2-hydroxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] (Z)-tetracos-13-enoate?

The InChIKey is HBWXFEQIMXZHKF-QXMHVHEDSA-N. The full InChI is InChI=1S/C33H63O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27(35)43-24-26(34)25-44-46(41,42)45-33-31(39)29(37)28(36)30(38)32(33)40/h11-12,26,28-34,36-40H,2-10,13-25H2,1H3,(H,41,42)/b12-11-.

What are the key properties of [2-hydroxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] (Z)-tetracos-13-enoate?

[2-hydroxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] (Z)-tetracos-13-enoate has a molecular weight of 682.83 g/mol, XLogP of 4.59, 28 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-hydroxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] (Z)-tetracos-13-enoate is sourced from PubChem (CID 138166675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).