[(2S)-2-decanoyloxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (9E,12E)-heptadeca-9,12-dienoate

C36H65O13P — CID 134735257

About [(2S)-2-decanoyloxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (9E,12E)-heptadeca-9,12-dienoate

[(2S)-2-decanoyloxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (9E,12E)-heptadeca-9,12-dienoate (PubChem CID 134735257) has the molecular formula C36H65O13P and a molecular weight of 736.88 g/mol. Its IUPAC name is [(2S)-2-decanoyloxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (9E,12E)-heptadeca-9,12-dienoate.

Molecular Properties

• Compound Name: [(2S)-2-decanoyloxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (9E,12E)-heptadeca-9,12-dienoate
• PubChem CID: 134735257
• Molecular Formula: C36H65O13P
• Molecular Weight: 736.88 g/mol
• Exact Mass: 736.42
• IUPAC Name: [(2S)-2-decanoyloxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (9E,12E)-heptadeca-9,12-dienoate
• SMILES: CCCC/C=C/C/C=C/CCCCCCCC(=O)OC[C@@H](COP(=O)(O)OC1C(O)C(O)C(O)[C@H](O)C1O)OC(=O)CCCCCCCCC
• InChI: InChI=1S/C36H65O13P/c1-3-5-7-9-11-12-13-14-15-16-17-19-20-22-24-29(37)46-26-28(48-30(38)25-23-21-18-10-8-6-4-2)27-47-50(44,45)49-36-34(42)32(40)31(39)33(41)35(36)43/h9,11,13-14,28,31-36,39-43H,3-8,10,12,15-27H2,1-2H3,(H,44,45)/b11-9+,14-13+/t28-,31?,32-,33?,34?,35?,36?/m0/s1
• InChIKey: HIAKTEBGSDWHMS-KLKGBGDMSA-N
• XLogP: 5.33
• TPSA: 209.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 29
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	736.88
LogP ≤ 5	5.33
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 [(2S)-2-decanoyloxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (9E,12E)-heptadeca-9,12-dienoate?

The IUPAC name of [(2S)-2-decanoyloxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (9E,12E)-heptadeca-9,12-dienoate (CID 134735257) is [(2S)-2-decanoyloxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (9E,12E)-heptadeca-9,12-dienoate.

What is the SMILES notation for [(2S)-2-decanoyloxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (9E,12E)-heptadeca-9,12-dienoate?

The canonical SMILES for [(2S)-2-decanoyloxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (9E,12E)-heptadeca-9,12-dienoate is CCCC/C=C/C/C=C/CCCCCCCC(=O)OC[C@@H](COP(=O)(O)OC1C(O)C(O)C(O)[C@H](O)C1O)OC(=O)CCCCCCCCC.

What is the InChIKey of [(2S)-2-decanoyloxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (9E,12E)-heptadeca-9,12-dienoate?

The InChIKey is HIAKTEBGSDWHMS-KLKGBGDMSA-N. The full InChI is InChI=1S/C36H65O13P/c1-3-5-7-9-11-12-13-14-15-16-17-19-20-22-24-29(37)46-26-28(48-30(38)25-23-21-18-10-8-6-4-2)27-47-50(44,45)49-36-34(42)32(40)31(39)33(41)35(36)43/h9,11,13-14,28,31-36,39-43H,3-8,10,12,15-27H2,1-2H3,(H,44,45)/b11-9+,14-13+/t28-,31?,32-,33?,34?,35?,36?/m0/s1.

What are the key properties of [(2S)-2-decanoyloxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (9E,12E)-heptadeca-9,12-dienoate?

[(2S)-2-decanoyloxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (9E,12E)-heptadeca-9,12-dienoate has a molecular weight of 736.88 g/mol, XLogP of 5.33, 29 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-decanoyloxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (9E,12E)-heptadeca-9,12-dienoate is sourced from PubChem (CID 134735257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).