[1-heptadecoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (Z)-pentadec-9-enoate

C41H79O12P — CID 165285527

About [1-heptadecoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (Z)-pentadec-9-enoate

[1-heptadecoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (Z)-pentadec-9-enoate (PubChem CID 165285527) has the molecular formula C41H79O12P and a molecular weight of 795.04 g/mol. Its IUPAC name is [1-heptadecoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (Z)-pentadec-9-enoate.

Molecular Properties

• Compound Name: [1-heptadecoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (Z)-pentadec-9-enoate
• PubChem CID: 165285527
• Molecular Formula: C41H79O12P
• Molecular Weight: 795.04 g/mol
• Exact Mass: 794.53
• IUPAC Name: [1-heptadecoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (Z)-pentadec-9-enoate
• SMILES: CCCCC/C=C\CCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O
• InChI: InChI=1S/C41H79O12P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-50-32-34(52-35(42)30-28-26-24-22-20-16-14-12-10-8-6-4-2)33-51-54(48,49)53-41-39(46)37(44)36(43)38(45)40(41)47/h12,14,34,36-41,43-47H,3-11,13,15-33H2,1-2H3,(H,48,49)/b14-12-
• InChIKey: RAOWVNIYMFCADQ-OWBHPGMISA-N
• XLogP: 7.97
• TPSA: 192.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 36
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	795.04
LogP ≤ 5	7.97
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-heptadecoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (Z)-pentadec-9-enoate?

The IUPAC name of [1-heptadecoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (Z)-pentadec-9-enoate (CID 165285527) is [1-heptadecoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (Z)-pentadec-9-enoate.

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

The canonical SMILES for [1-heptadecoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (Z)-pentadec-9-enoate is CCCCC/C=C\CCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O.

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

The InChIKey is RAOWVNIYMFCADQ-OWBHPGMISA-N. The full InChI is InChI=1S/C41H79O12P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-50-32-34(52-35(42)30-28-26-24-22-20-16-14-12-10-8-6-4-2)33-51-54(48,49)53-41-39(46)37(44)36(43)38(45)40(41)47/h12,14,34,36-41,43-47H,3-11,13,15-33H2,1-2H3,(H,48,49)/b14-12-.

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

[1-heptadecoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (Z)-pentadec-9-enoate has a molecular weight of 795.04 g/mol, XLogP of 7.97, 36 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-heptadecoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (Z)-pentadec-9-enoate is sourced from PubChem (CID 165285527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).