[1-[(Z)-heptadec-9-enoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (Z)-docos-13-enoate

C48H91O12P — CID 165321782

About [1-[(Z)-heptadec-9-enoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (Z)-docos-13-enoate

[1-[(Z)-heptadec-9-enoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (Z)-docos-13-enoate (PubChem CID 165321782) has the molecular formula C48H91O12P and a molecular weight of 891.22 g/mol. Its IUPAC name is [1-[(Z)-heptadec-9-enoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (Z)-docos-13-enoate.

Molecular Properties

• Compound Name: [1-[(Z)-heptadec-9-enoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (Z)-docos-13-enoate
• PubChem CID: 165321782
• Molecular Formula: C48H91O12P
• Molecular Weight: 891.22 g/mol
• Exact Mass: 890.62
• IUPAC Name: [1-[(Z)-heptadec-9-enoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (Z)-docos-13-enoate
• SMILES: CCCCCCC/C=C\CCCCCCCCOCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C48H91O12P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-42(49)59-41(40-58-61(55,56)60-48-46(53)44(51)43(50)45(52)47(48)54)39-57-38-36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h16-19,41,43-48,50-54H,3-15,20-40H2,1-2H3,(H,55,56)/b18-16-,19-17-
• InChIKey: XIIYSLAFMJFAHB-YGGBKCGDSA-N
• XLogP: 10.48
• TPSA: 192.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 42
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	891.22
LogP ≤ 5	10.48
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-[(Z)-heptadec-9-enoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (Z)-docos-13-enoate?

The IUPAC name of [1-[(Z)-heptadec-9-enoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (Z)-docos-13-enoate (CID 165321782) is [1-[(Z)-heptadec-9-enoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (Z)-docos-13-enoate.

What is the SMILES notation for [1-[(Z)-heptadec-9-enoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (Z)-docos-13-enoate?

The canonical SMILES for [1-[(Z)-heptadec-9-enoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (Z)-docos-13-enoate is CCCCCCC/C=C\CCCCCCCCOCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of [1-[(Z)-heptadec-9-enoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (Z)-docos-13-enoate?

The InChIKey is XIIYSLAFMJFAHB-YGGBKCGDSA-N. The full InChI is InChI=1S/C48H91O12P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-42(49)59-41(40-58-61(55,56)60-48-46(53)44(51)43(50)45(52)47(48)54)39-57-38-36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h16-19,41,43-48,50-54H,3-15,20-40H2,1-2H3,(H,55,56)/b18-16-,19-17-.

What are the key properties of [1-[(Z)-heptadec-9-enoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (Z)-docos-13-enoate?

[1-[(Z)-heptadec-9-enoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (Z)-docos-13-enoate has a molecular weight of 891.22 g/mol, XLogP of 10.48, 42 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(Z)-heptadec-9-enoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (Z)-docos-13-enoate is sourced from PubChem (CID 165321782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).