[(2S)-2-[(E)-hexadec-7-enoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (E)-icos-13-enoate

C45H83O13P — CID 134785741

About [(2S)-2-[(E)-hexadec-7-enoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (E)-icos-13-enoate

[(2S)-2-[(E)-hexadec-7-enoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (E)-icos-13-enoate (PubChem CID 134785741) has the molecular formula C45H83O13P and a molecular weight of 863.12 g/mol. Its IUPAC name is [(2S)-2-[(E)-hexadec-7-enoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (E)-icos-13-enoate.

Molecular Properties

• Compound Name: [(2S)-2-[(E)-hexadec-7-enoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (E)-icos-13-enoate
• PubChem CID: 134785741
• Molecular Formula: C45H83O13P
• Molecular Weight: 863.12 g/mol
• Exact Mass: 862.56
• IUPAC Name: [(2S)-2-[(E)-hexadec-7-enoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (E)-icos-13-enoate
• SMILES: CCCCCC/C=C/CCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(O)OC1C(O)C(O)C(O)[C@H](O)C1O)OC(=O)CCCCC/C=C/CCCCCCCC
• InChI: InChI=1S/C45H83O13P/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h13,15,21,24,37,40-45,48-52H,3-12,14,16-20,22-23,25-36H2,1-2H3,(H,53,54)/b15-13+,24-21+/t37-,40?,41-,42?,43?,44?,45?/m0/s1
• InChIKey: ZVTQIDLWISCRSJ-YCWGBPSKSA-N
• XLogP: 8.84
• TPSA: 209.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 38
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	863.12
LogP ≤ 5	8.84
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 [(2S)-2-[(E)-hexadec-7-enoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (E)-icos-13-enoate?

The IUPAC name of [(2S)-2-[(E)-hexadec-7-enoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (E)-icos-13-enoate (CID 134785741) is [(2S)-2-[(E)-hexadec-7-enoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (E)-icos-13-enoate.

What is the SMILES notation for [(2S)-2-[(E)-hexadec-7-enoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (E)-icos-13-enoate?

The canonical SMILES for [(2S)-2-[(E)-hexadec-7-enoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (E)-icos-13-enoate is CCCCCC/C=C/CCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(O)OC1C(O)C(O)C(O)[C@H](O)C1O)OC(=O)CCCCC/C=C/CCCCCCCC.

What is the InChIKey of [(2S)-2-[(E)-hexadec-7-enoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (E)-icos-13-enoate?

The InChIKey is ZVTQIDLWISCRSJ-YCWGBPSKSA-N. The full InChI is InChI=1S/C45H83O13P/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h13,15,21,24,37,40-45,48-52H,3-12,14,16-20,22-23,25-36H2,1-2H3,(H,53,54)/b15-13+,24-21+/t37-,40?,41-,42?,43?,44?,45?/m0/s1.

What are the key properties of [(2S)-2-[(E)-hexadec-7-enoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (E)-icos-13-enoate?

[(2S)-2-[(E)-hexadec-7-enoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (E)-icos-13-enoate has a molecular weight of 863.12 g/mol, XLogP of 8.84, 38 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[(E)-hexadec-7-enoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (E)-icos-13-enoate is sourced from PubChem (CID 134785741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).