[(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-octadecanoyloxypropyl] [(2S,3S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate

C47H82O13P- — CID 102207641

About [(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-octadecanoyloxypropyl] [(2S,3S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate

[(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-octadecanoyloxypropyl] [(2S,3S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate (PubChem CID 102207641) has the molecular formula C47H82O13P- and a molecular weight of 886.13 g/mol. Its IUPAC name is [(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-octadecanoyloxypropyl] [(2S,3S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate.

Molecular Properties

• Compound Name: [(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-octadecanoyloxypropyl] [(2S,3S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate
• PubChem CID: 102207641
• Molecular Formula: C47H82O13P-
• Molecular Weight: 886.13 g/mol
• Exact Mass: 885.55
• IUPAC Name: [(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-octadecanoyloxypropyl] [(2S,3S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OC1[C@@H](O)[C@@H](O)C(O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C47H83O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,28,30,39,42-47,50-54H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,55,56)/p-1/b13-11-,19-17-,24-22-,30-28-/t39-,42?,43+,44+,45-,46+,47?/m1/s1
• InChIKey: KRTOMQDUKGRFDJ-JNYGJDFYSA-M
• XLogP: 8.54
• TPSA: 212.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 38
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	886.13
LogP ≤ 5	8.54
H-Bond Donors ≤ 5	5
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'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-octadecanoyloxypropyl] [(2S,3S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate?

The IUPAC name of [(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-octadecanoyloxypropyl] [(2S,3S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate (CID 102207641) is [(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-octadecanoyloxypropyl] [(2S,3S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate.

What is the SMILES notation for [(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-octadecanoyloxypropyl] [(2S,3S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate?

The canonical SMILES for [(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-octadecanoyloxypropyl] [(2S,3S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OC1[C@@H](O)[C@@H](O)C(O)[C@H](O)[C@H]1O.

What is the InChIKey of [(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-octadecanoyloxypropyl] [(2S,3S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate?

The InChIKey is KRTOMQDUKGRFDJ-JNYGJDFYSA-M. The full InChI is InChI=1S/C47H83O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,28,30,39,42-47,50-54H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,55,56)/p-1/b13-11-,19-17-,24-22-,30-28-/t39-,42?,43+,44+,45-,46+,47?/m1/s1.

What are the key properties of [(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-octadecanoyloxypropyl] [(2S,3S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate?

[(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-octadecanoyloxypropyl] [(2S,3S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate has a molecular weight of 886.13 g/mol, XLogP of 8.54, 38 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-octadecanoyloxypropyl] [(2S,3S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate is sourced from PubChem (CID 102207641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).