[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate

C43H75O14P — CID 156979573

About [(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate

[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate (PubChem CID 156979573) has the molecular formula C43H75O14P and a molecular weight of 847.03 g/mol. Its IUPAC name is [(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate.

Molecular Properties

• Compound Name: [(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate
• PubChem CID: 156979573
• Molecular Formula: C43H75O14P
• Molecular Weight: 847.03 g/mol
• Exact Mass: 846.49
• IUPAC Name: [(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate
• SMILES: CC/C=C/C/C=C/C=C/C(O)CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC/C=C\CCCCCC
• InChI: InChI=1S/C43H75O14P/c1-3-5-7-9-11-12-13-14-15-16-18-22-27-31-37(46)56-35(33-55-58(52,53)57-43-41(50)39(48)38(47)40(49)42(43)51)32-54-36(45)30-26-23-19-21-25-29-34(44)28-24-20-17-10-8-6-4-2/h6,8,12-13,17,20,24,28,34-35,38-44,47-51H,3-5,7,9-11,14-16,18-19,21-23,25-27,29-33H2,1-2H3,(H,52,53)/b8-6+,13-12-,20-17+,28-24+/t34?,35-,38?,39-,40+,41-,42-,43?/m1/s1
• InChIKey: FBOHAVLKJYDWDF-SOLPTHTMSA-N
• XLogP: 6.58
• TPSA: 229.74 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 34
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	847.03
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate?

The IUPAC name of [(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate (CID 156979573) is [(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate.

What is the SMILES notation for [(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate?

The canonical SMILES for [(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate is CC/C=C/C/C=C/C=C/C(O)CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC/C=C\CCCCCC.

What is the InChIKey of [(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate?

The InChIKey is FBOHAVLKJYDWDF-SOLPTHTMSA-N. The full InChI is InChI=1S/C43H75O14P/c1-3-5-7-9-11-12-13-14-15-16-18-22-27-31-37(46)56-35(33-55-58(52,53)57-43-41(50)39(48)38(47)40(49)42(43)51)32-54-36(45)30-26-23-19-21-25-29-34(44)28-24-20-17-10-8-6-4-2/h6,8,12-13,17,20,24,28,34-35,38-44,47-51H,3-5,7,9-11,14-16,18-19,21-23,25-27,29-33H2,1-2H3,(H,52,53)/b8-6+,13-12-,20-17+,28-24+/t34?,35-,38?,39-,40+,41-,42-,43?/m1/s1.

What are the key properties of [(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate?

[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate has a molecular weight of 847.03 g/mol, XLogP of 6.58, 34 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate is sourced from PubChem (CID 156979573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).