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

C47H89O13P — CID 138215661

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

[3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] icosanoate (PubChem CID 138215661) has the molecular formula C47H89O13P and a molecular weight of 893.19 g/mol. Its IUPAC name is [3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] icosanoate.

Molecular Properties

• Compound Name: [3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] icosanoate
• PubChem CID: 138215661
• Molecular Formula: C47H89O13P
• Molecular Weight: 893.19 g/mol
• Exact Mass: 892.60
• IUPAC Name: [3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] icosanoate
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O
• InChI: InChI=1S/C47H89O13P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(48)57-37-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)59-41(49)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h18,21,39,42-47,50-54H,3-17,19-20,22-38H2,1-2H3,(H,55,56)/b21-18-
• InChIKey: MXUCIOPAYBFEMR-UZYVYHOESA-N
• XLogP: 9.84
• TPSA: 209.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 41
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	893.19
LogP ≤ 5	9.84
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] icosanoate?

The IUPAC name of [3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] icosanoate (CID 138215661) is [3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] icosanoate.

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

The canonical SMILES for [3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] icosanoate is CCCCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC)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] icosanoate?

The InChIKey is MXUCIOPAYBFEMR-UZYVYHOESA-N. The full InChI is InChI=1S/C47H89O13P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(48)57-37-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)59-41(49)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h18,21,39,42-47,50-54H,3-17,19-20,22-38H2,1-2H3,(H,55,56)/b21-18-.

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

[3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] icosanoate has a molecular weight of 893.19 g/mol, XLogP of 9.84, 41 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] icosanoate is sourced from PubChem (CID 138215661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).