[(2R)-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate

C45H71O13P — CID 134737359

About [(2R)-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate

[(2R)-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate (PubChem CID 134737359) has the molecular formula C45H71O13P and a molecular weight of 851.02 g/mol. Its IUPAC name is [(2R)-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate
• PubChem CID: 134737359
• Molecular Formula: C45H71O13P
• Molecular Weight: 851.02 g/mol
• Exact Mass: 850.46
• IUPAC Name: [(2R)-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate
• SMILES: CC/C=C/C=C/C=C/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCC/C=C/C/C=C/C/C=C/C/C=C/CC)COP(=O)(O)OC1C(O)C(O)C(O)[C@@H](O)C1O
• InChI: InChI=1S/C45H71O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(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)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,10-14,16-20,23,25,37,40-45,48-52H,3-4,9,15,21-22,24,26-36H2,1-2H3,(H,53,54)/b7-5+,8-6+,12-10+,13-11+,16-14+,19-17+,20-18+,25-23+/t37-,40?,41-,42?,43?,44?,45?/m1/s1
• InChIKey: IBNYYGRNLNJJHH-WZJTXBETSA-N
• XLogP: 7.49
• TPSA: 209.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 32
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	851.02
LogP ≤ 5	7.49
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate?

The IUPAC name of [(2R)-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate (CID 134737359) is [(2R)-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate.

What is the SMILES notation for [(2R)-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate?

The canonical SMILES for [(2R)-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate is CC/C=C/C=C/C=C/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCC/C=C/C/C=C/C/C=C/C/C=C/CC)COP(=O)(O)OC1C(O)C(O)C(O)[C@@H](O)C1O.

What is the InChIKey of [(2R)-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate?

The InChIKey is IBNYYGRNLNJJHH-WZJTXBETSA-N. The full InChI is InChI=1S/C45H71O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(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)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,10-14,16-20,23,25,37,40-45,48-52H,3-4,9,15,21-22,24,26-36H2,1-2H3,(H,53,54)/b7-5+,8-6+,12-10+,13-11+,16-14+,19-17+,20-18+,25-23+/t37-,40?,41-,42?,43?,44?,45?/m1/s1.

What are the key properties of [(2R)-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate?

[(2R)-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate has a molecular weight of 851.02 g/mol, XLogP of 7.49, 32 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate is sourced from PubChem (CID 134737359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).