[(2R)-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] (Z)-icos-11-enoate

C47H83O14P — CID 156980469

About [(2R)-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] (Z)-icos-11-enoate

[(2R)-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] (Z)-icos-11-enoate (PubChem CID 156980469) has the molecular formula C47H83O14P and a molecular weight of 903.14 g/mol. Its IUPAC name is [(2R)-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] (Z)-icos-11-enoate.

Molecular Properties

• Compound Name: [(2R)-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] (Z)-icos-11-enoate
• PubChem CID: 156980469
• Molecular Formula: C47H83O14P
• Molecular Weight: 903.14 g/mol
• Exact Mass: 902.55
• IUPAC Name: [(2R)-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] (Z)-icos-11-enoate
• SMILES: CCCCC/C=C\C=C\C(=O)CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C47H83O14P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-26-30-34-40(49)58-36-39(37-59-62(56,57)61-47-45(54)43(52)42(51)44(53)46(47)55)60-41(50)35-31-27-23-25-29-33-38(48)32-28-24-21-10-8-6-4-2/h14-15,21,24,28,32,39,42-47,51-55H,3-13,16-20,22-23,25-27,29-31,33-37H2,1-2H3,(H,56,57)/b15-14-,24-21-,32-28+/t39-,42?,43-,44+,45-,46-,47?/m1/s1
• InChIKey: WPRWNBWZKKVBPX-DKESZNLFSA-N
• XLogP: 8.57
• TPSA: 226.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 39
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	903.14
LogP ≤ 5	8.57
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': 'Michael_acceptor_1', '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-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] (Z)-icos-11-enoate?

The IUPAC name of [(2R)-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] (Z)-icos-11-enoate (CID 156980469) is [(2R)-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] (Z)-icos-11-enoate.

What is the SMILES notation for [(2R)-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] (Z)-icos-11-enoate?

The canonical SMILES for [(2R)-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] (Z)-icos-11-enoate is CCCCC/C=C\C=C\C(=O)CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O.

What is the InChIKey of [(2R)-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] (Z)-icos-11-enoate?

The InChIKey is WPRWNBWZKKVBPX-DKESZNLFSA-N. The full InChI is InChI=1S/C47H83O14P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-26-30-34-40(49)58-36-39(37-59-62(56,57)61-47-45(54)43(52)42(51)44(53)46(47)55)60-41(50)35-31-27-23-25-29-33-38(48)32-28-24-21-10-8-6-4-2/h14-15,21,24,28,32,39,42-47,51-55H,3-13,16-20,22-23,25-27,29-31,33-37H2,1-2H3,(H,56,57)/b15-14-,24-21-,32-28+/t39-,42?,43-,44+,45-,46-,47?/m1/s1.

What are the key properties of [(2R)-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] (Z)-icos-11-enoate?

[(2R)-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] (Z)-icos-11-enoate has a molecular weight of 903.14 g/mol, XLogP of 8.57, 39 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] (Z)-icos-11-enoate is sourced from PubChem (CID 156980469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).