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

C38H71O13P — CID 138189721

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

[1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] (Z)-pentadec-9-enoate (PubChem CID 138189721) has the molecular formula C38H71O13P and a molecular weight of 766.95 g/mol. Its IUPAC name is [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] (Z)-pentadec-9-enoate.

Molecular Properties

• Compound Name: [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] (Z)-pentadec-9-enoate
• PubChem CID: 138189721
• Molecular Formula: C38H71O13P
• Molecular Weight: 766.95 g/mol
• Exact Mass: 766.46
• IUPAC Name: [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] (Z)-pentadec-9-enoate
• SMILES: CCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O
• InChI: InChI=1S/C38H71O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32(40)50-30(28-48-31(39)26-24-22-20-18-16-14-12-10-8-6-4-2)29-49-52(46,47)51-38-36(44)34(42)33(41)35(43)37(38)45/h11,13,30,33-38,41-45H,3-10,12,14-29H2,1-2H3,(H,46,47)/b13-11-
• InChIKey: JVFYDEWZYFYRHJ-QBFSEMIESA-N
• XLogP: 6.33
• TPSA: 209.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 32
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	766.95
LogP ≤ 5	6.33
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-tetradecanoyloxypropan-2-yl] (Z)-pentadec-9-enoate?

The IUPAC name of [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] (Z)-pentadec-9-enoate (CID 138189721) is [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] (Z)-pentadec-9-enoate.

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

The canonical SMILES for [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] (Z)-pentadec-9-enoate is CCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)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-tetradecanoyloxypropan-2-yl] (Z)-pentadec-9-enoate?

The InChIKey is JVFYDEWZYFYRHJ-QBFSEMIESA-N. The full InChI is InChI=1S/C38H71O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32(40)50-30(28-48-31(39)26-24-22-20-18-16-14-12-10-8-6-4-2)29-49-52(46,47)51-38-36(44)34(42)33(41)35(43)37(38)45/h11,13,30,33-38,41-45H,3-10,12,14-29H2,1-2H3,(H,46,47)/b13-11-.

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

[1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] (Z)-pentadec-9-enoate has a molecular weight of 766.95 g/mol, XLogP of 6.33, 32 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-tetradecanoyloxypropan-2-yl] (Z)-pentadec-9-enoate is sourced from PubChem (CID 138189721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).