[(2R)-2-hexadec-9-enoyloxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] octadec-11-enoate

C43H79O13P — CID 162822570

About [(2R)-2-hexadec-9-enoyloxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] octadec-11-enoate

[(2R)-2-hexadec-9-enoyloxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] octadec-11-enoate (PubChem CID 162822570) has the molecular formula C43H79O13P and a molecular weight of 835.07 g/mol. Its IUPAC name is [(2R)-2-hexadec-9-enoyloxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] octadec-11-enoate.

Molecular Properties

• Compound Name: [(2R)-2-hexadec-9-enoyloxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] octadec-11-enoate
• PubChem CID: 162822570
• Molecular Formula: C43H79O13P
• Molecular Weight: 835.07 g/mol
• Exact Mass: 834.53
• IUPAC Name: [(2R)-2-hexadec-9-enoyloxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] octadec-11-enoate
• SMILES: CCCCCCC=CCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1C(O)C(O)C(O)[C@@H](O)C1O)OC(=O)CCCCCCCC=CCCCCCC
• InChI: InChI=1S/C43H79O13P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(44)53-33-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)55-37(45)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h13-16,35,38-43,46-50H,3-12,17-34H2,1-2H3,(H,51,52)/t35-,38?,39-,40?,41?,42?,43?/m1/s1
• InChIKey: OFWQGVZVLYOZNF-FHYZFUPPSA-N
• XLogP: 8.06
• TPSA: 209.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 36
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	835.07
LogP ≤ 5	8.06
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 [(2R)-2-hexadec-9-enoyloxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] octadec-11-enoate?

The IUPAC name of [(2R)-2-hexadec-9-enoyloxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] octadec-11-enoate (CID 162822570) is [(2R)-2-hexadec-9-enoyloxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] octadec-11-enoate.

What is the SMILES notation for [(2R)-2-hexadec-9-enoyloxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] octadec-11-enoate?

The canonical SMILES for [(2R)-2-hexadec-9-enoyloxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] octadec-11-enoate is CCCCCCC=CCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1C(O)C(O)C(O)[C@@H](O)C1O)OC(=O)CCCCCCCC=CCCCCCC.

What is the InChIKey of [(2R)-2-hexadec-9-enoyloxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] octadec-11-enoate?

The InChIKey is OFWQGVZVLYOZNF-FHYZFUPPSA-N. The full InChI is InChI=1S/C43H79O13P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(44)53-33-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)55-37(45)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h13-16,35,38-43,46-50H,3-12,17-34H2,1-2H3,(H,51,52)/t35-,38?,39-,40?,41?,42?,43?/m1/s1.

What are the key properties of [(2R)-2-hexadec-9-enoyloxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] octadec-11-enoate?

[(2R)-2-hexadec-9-enoyloxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] octadec-11-enoate has a molecular weight of 835.07 g/mol, XLogP of 8.06, 36 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-hexadec-9-enoyloxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] octadec-11-enoate is sourced from PubChem (CID 162822570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).