[(2R)-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] (9Z,12Z)-hexadeca-9,12-dienoate

C45H75O14P — CID 156979588

About [(2R)-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] (9Z,12Z)-hexadeca-9,12-dienoate

[(2R)-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] (9Z,12Z)-hexadeca-9,12-dienoate (PubChem CID 156979588) has the molecular formula C45H75O14P and a molecular weight of 871.05 g/mol. Its IUPAC name is [(2R)-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] (9Z,12Z)-hexadeca-9,12-dienoate.

Molecular Properties

• Compound Name: [(2R)-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] (9Z,12Z)-hexadeca-9,12-dienoate
• PubChem CID: 156979588
• Molecular Formula: C45H75O14P
• Molecular Weight: 871.05 g/mol
• Exact Mass: 870.49
• IUPAC Name: [(2R)-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] (9Z,12Z)-hexadeca-9,12-dienoate
• SMILES: CCC/C=C\C/C=C\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)CCC/C=C\CC1OC1C/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C45H75O14P/c1-3-5-7-9-11-13-14-15-16-18-20-22-27-31-38(46)55-33-35(34-56-60(53,54)59-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)32-28-24-23-26-30-37-36(58-37)29-25-21-19-17-12-10-8-6-4-2/h7,9,12-14,17,21,23,25-26,35-37,40-45,48-52H,3-6,8,10-11,15-16,18-20,22,24,27-34H2,1-2H3,(H,53,54)/b9-7-,14-13-,17-12-,25-21-,26-23-/t35-,36?,37?,40?,41-,42+,43-,44-,45?/m1/s1
• InChIKey: HIVBEKWNIMVPJG-MTKFNNEXSA-N
• XLogP: 7.15
• TPSA: 222.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 34
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	871.05
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	6
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': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] (9Z,12Z)-hexadeca-9,12-dienoate?

The IUPAC name of [(2R)-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] (9Z,12Z)-hexadeca-9,12-dienoate (CID 156979588) is [(2R)-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] (9Z,12Z)-hexadeca-9,12-dienoate.

What is the SMILES notation for [(2R)-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] (9Z,12Z)-hexadeca-9,12-dienoate?

The canonical SMILES for [(2R)-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] (9Z,12Z)-hexadeca-9,12-dienoate is CCC/C=C\C/C=C\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)CCC/C=C\CC1OC1C/C=C\C/C=C\CCCCC.

What is the InChIKey of [(2R)-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] (9Z,12Z)-hexadeca-9,12-dienoate?

The InChIKey is HIVBEKWNIMVPJG-MTKFNNEXSA-N. The full InChI is InChI=1S/C45H75O14P/c1-3-5-7-9-11-13-14-15-16-18-20-22-27-31-38(46)55-33-35(34-56-60(53,54)59-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)32-28-24-23-26-30-37-36(58-37)29-25-21-19-17-12-10-8-6-4-2/h7,9,12-14,17,21,23,25-26,35-37,40-45,48-52H,3-6,8,10-11,15-16,18-20,22,24,27-34H2,1-2H3,(H,53,54)/b9-7-,14-13-,17-12-,25-21-,26-23-/t35-,36?,37?,40?,41-,42+,43-,44-,45?/m1/s1.

What are the key properties of [(2R)-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] (9Z,12Z)-hexadeca-9,12-dienoate?

[(2R)-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] (9Z,12Z)-hexadeca-9,12-dienoate has a molecular weight of 871.05 g/mol, XLogP of 7.15, 34 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] (9Z,12Z)-hexadeca-9,12-dienoate is sourced from PubChem (CID 156979588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).