[1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-tridecoxypropan-2-yl] (Z)-heptadec-9-enoate

C39H75O12P — CID 165188359

About [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-tridecoxypropan-2-yl] (Z)-heptadec-9-enoate

[1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-tridecoxypropan-2-yl] (Z)-heptadec-9-enoate (PubChem CID 165188359) has the molecular formula C39H75O12P and a molecular weight of 766.99 g/mol. Its IUPAC name is [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-tridecoxypropan-2-yl] (Z)-heptadec-9-enoate.

Molecular Properties

• Compound Name: [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-tridecoxypropan-2-yl] (Z)-heptadec-9-enoate
• PubChem CID: 165188359
• Molecular Formula: C39H75O12P
• Molecular Weight: 766.99 g/mol
• Exact Mass: 766.50
• IUPAC Name: [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-tridecoxypropan-2-yl] (Z)-heptadec-9-enoate
• SMILES: CCCCCCC/C=C\CCCCCCCC(=O)OC(COCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O
• InChI: InChI=1S/C39H75O12P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-33(40)50-32(30-48-29-27-25-23-21-19-14-12-10-8-6-4-2)31-49-52(46,47)51-39-37(44)35(42)34(41)36(43)38(39)45/h15-16,32,34-39,41-45H,3-14,17-31H2,1-2H3,(H,46,47)/b16-15-
• InChIKey: BEKFYKVUSJOQCK-NXVVXOECSA-N
• XLogP: 7.19
• TPSA: 192.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 34
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	766.99
LogP ≤ 5	7.19
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-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-tridecoxypropan-2-yl] (Z)-heptadec-9-enoate?

The IUPAC name of [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-tridecoxypropan-2-yl] (Z)-heptadec-9-enoate (CID 165188359) is [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-tridecoxypropan-2-yl] (Z)-heptadec-9-enoate.

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

The canonical SMILES for [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-tridecoxypropan-2-yl] (Z)-heptadec-9-enoate is CCCCCCC/C=C\CCCCCCCC(=O)OC(COCCCCCCCCCCCCC)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-tridecoxypropan-2-yl] (Z)-heptadec-9-enoate?

The InChIKey is BEKFYKVUSJOQCK-NXVVXOECSA-N. The full InChI is InChI=1S/C39H75O12P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-33(40)50-32(30-48-29-27-25-23-21-19-14-12-10-8-6-4-2)31-49-52(46,47)51-39-37(44)35(42)34(41)36(43)38(39)45/h15-16,32,34-39,41-45H,3-14,17-31H2,1-2H3,(H,46,47)/b16-15-.

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

[1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-tridecoxypropan-2-yl] (Z)-heptadec-9-enoate has a molecular weight of 766.99 g/mol, XLogP of 7.19, 34 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-tridecoxypropan-2-yl] (Z)-heptadec-9-enoate is sourced from PubChem (CID 165188359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).