[(2S)-2-dodecanoyloxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (E)-docos-13-enoate

C43H81O13P — CID 134756874

About [(2S)-2-dodecanoyloxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (E)-docos-13-enoate

[(2S)-2-dodecanoyloxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (E)-docos-13-enoate (PubChem CID 134756874) has the molecular formula C43H81O13P and a molecular weight of 837.08 g/mol. Its IUPAC name is [(2S)-2-dodecanoyloxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (E)-docos-13-enoate.

Molecular Properties

• Compound Name: [(2S)-2-dodecanoyloxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (E)-docos-13-enoate
• PubChem CID: 134756874
• Molecular Formula: C43H81O13P
• Molecular Weight: 837.08 g/mol
• Exact Mass: 836.54
• IUPAC Name: [(2S)-2-dodecanoyloxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (E)-docos-13-enoate
• SMILES: CCCCCCCC/C=C/CCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(O)OC1C(O)C(O)C(O)[C@H](O)C1O)OC(=O)CCCCCCCCCCC
• InChI: InChI=1S/C43H81O13P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-25-27-29-31-36(44)53-33-35(55-37(45)32-30-28-26-23-12-10-8-6-4-2)34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50/h15-16,35,38-43,46-50H,3-14,17-34H2,1-2H3,(H,51,52)/b16-15+/t35-,38?,39-,40?,41?,42?,43?/m0/s1
• InChIKey: OXXUFLSDXAOFKJ-RBYLWRFYSA-N
• XLogP: 8.28
• TPSA: 209.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 37
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	837.08
LogP ≤ 5	8.28
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-dodecanoyloxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (E)-docos-13-enoate?

The IUPAC name of [(2S)-2-dodecanoyloxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (E)-docos-13-enoate (CID 134756874) is [(2S)-2-dodecanoyloxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (E)-docos-13-enoate.

What is the SMILES notation for [(2S)-2-dodecanoyloxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (E)-docos-13-enoate?

The canonical SMILES for [(2S)-2-dodecanoyloxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (E)-docos-13-enoate is CCCCCCCC/C=C/CCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(O)OC1C(O)C(O)C(O)[C@H](O)C1O)OC(=O)CCCCCCCCCCC.

What is the InChIKey of [(2S)-2-dodecanoyloxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (E)-docos-13-enoate?

The InChIKey is OXXUFLSDXAOFKJ-RBYLWRFYSA-N. The full InChI is InChI=1S/C43H81O13P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-25-27-29-31-36(44)53-33-35(55-37(45)32-30-28-26-23-12-10-8-6-4-2)34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50/h15-16,35,38-43,46-50H,3-14,17-34H2,1-2H3,(H,51,52)/b16-15+/t35-,38?,39-,40?,41?,42?,43?/m0/s1.

What are the key properties of [(2S)-2-dodecanoyloxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (E)-docos-13-enoate?

[(2S)-2-dodecanoyloxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (E)-docos-13-enoate has a molecular weight of 837.08 g/mol, XLogP of 8.28, 37 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-dodecanoyloxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (E)-docos-13-enoate is sourced from PubChem (CID 134756874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).