[3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] henicosanoate

C48H91O13P — CID 138133770

About [3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] henicosanoate

[3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] henicosanoate (PubChem CID 138133770) has the molecular formula C48H91O13P and a molecular weight of 907.22 g/mol. Its IUPAC name is [3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] henicosanoate.

Molecular Properties

• Compound Name: [3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] henicosanoate
• PubChem CID: 138133770
• Molecular Formula: C48H91O13P
• Molecular Weight: 907.22 g/mol
• Exact Mass: 906.62
• IUPAC Name: [3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] henicosanoate
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O
• InChI: InChI=1S/C48H91O13P/c1-3-5-7-9-11-13-15-17-19-20-21-23-24-26-28-30-32-34-36-41(49)58-38-40(39-59-62(56,57)61-48-46(54)44(52)43(51)45(53)47(48)55)60-42(50)37-35-33-31-29-27-25-22-18-16-14-12-10-8-6-4-2/h18,22,40,43-48,51-55H,3-17,19-21,23-39H2,1-2H3,(H,56,57)/b22-18-
• InChIKey: CDRKRFNGTFDSRU-PYCFMQQDSA-N
• XLogP: 10.23
• TPSA: 209.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 42
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	907.22
LogP ≤ 5	10.23
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 [3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] henicosanoate?

The IUPAC name of [3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] henicosanoate (CID 138133770) is [3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] henicosanoate.

What is the SMILES notation for [3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] henicosanoate?

The canonical SMILES for [3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] henicosanoate is CCCCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O.

What is the InChIKey of [3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] henicosanoate?

The InChIKey is CDRKRFNGTFDSRU-PYCFMQQDSA-N. The full InChI is InChI=1S/C48H91O13P/c1-3-5-7-9-11-13-15-17-19-20-21-23-24-26-28-30-32-34-36-41(49)58-38-40(39-59-62(56,57)61-48-46(54)44(52)43(51)45(53)47(48)55)60-42(50)37-35-33-31-29-27-25-22-18-16-14-12-10-8-6-4-2/h18,22,40,43-48,51-55H,3-17,19-21,23-39H2,1-2H3,(H,56,57)/b22-18-.

What are the key properties of [3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] henicosanoate?

[3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] henicosanoate has a molecular weight of 907.22 g/mol, XLogP of 10.23, 42 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] henicosanoate is sourced from PubChem (CID 138133770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).