[1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropan-2-yl] (Z)-icos-11-enoate

C48H89O13P — CID 138209226

About [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropan-2-yl] (Z)-icos-11-enoate

[1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropan-2-yl] (Z)-icos-11-enoate (PubChem CID 138209226) has the molecular formula C48H89O13P and a molecular weight of 905.20 g/mol. Its IUPAC name is [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropan-2-yl] (Z)-icos-11-enoate.

Molecular Properties

• Compound Name: [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropan-2-yl] (Z)-icos-11-enoate
• PubChem CID: 138209226
• Molecular Formula: C48H89O13P
• Molecular Weight: 905.20 g/mol
• Exact Mass: 904.60
• IUPAC Name: [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropan-2-yl] (Z)-icos-11-enoate
• SMILES: CCCCCCCC/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O
• InChI: InChI=1S/C48H89O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(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)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19-20,22,40,43-48,51-55H,3-16,18,21,23-39H2,1-2H3,(H,56,57)/b19-17-,22-20-
• InChIKey: MDVQWKNTMCZXEK-MGXYOJEMSA-N
• XLogP: 10.01
• TPSA: 209.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 41
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	905.20
LogP ≤ 5	10.01
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-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropan-2-yl] (Z)-icos-11-enoate?

The IUPAC name of [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropan-2-yl] (Z)-icos-11-enoate (CID 138209226) is [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropan-2-yl] (Z)-icos-11-enoate.

What is the SMILES notation for [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropan-2-yl] (Z)-icos-11-enoate?

The canonical SMILES for [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropan-2-yl] (Z)-icos-11-enoate is CCCCCCCC/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O.

What is the InChIKey of [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropan-2-yl] (Z)-icos-11-enoate?

The InChIKey is MDVQWKNTMCZXEK-MGXYOJEMSA-N. The full InChI is InChI=1S/C48H89O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(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)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19-20,22,40,43-48,51-55H,3-16,18,21,23-39H2,1-2H3,(H,56,57)/b19-17-,22-20-.

What are the key properties of [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropan-2-yl] (Z)-icos-11-enoate?

[1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropan-2-yl] (Z)-icos-11-enoate has a molecular weight of 905.20 g/mol, XLogP of 10.01, 41 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropan-2-yl] (Z)-icos-11-enoate is sourced from PubChem (CID 138209226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).