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

C47H82NaO13P — CID 172878297

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

sodium [(2R)-2-icosa-5,8,11,14-tetraenoyloxy-3-octadecanoyloxypropyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate (PubChem CID 172878297) has the molecular formula C47H82NaO13P and a molecular weight of 909.12 g/mol. Its IUPAC name is sodium [(2R)-2-icosa-5,8,11,14-tetraenoyloxy-3-octadecanoyloxypropyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate.

Molecular Properties

• Compound Name: sodium [(2R)-2-icosa-5,8,11,14-tetraenoyloxy-3-octadecanoyloxypropyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate
• PubChem CID: 172878297
• Molecular Formula: C47H82NaO13P
• Molecular Weight: 909.12 g/mol
• Exact Mass: 908.54
• IUPAC Name: sodium [(2R)-2-icosa-5,8,11,14-tetraenoyloxy-3-octadecanoyloxypropyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate
• SMILES: CCCCCC=CCC=CCC=CCC=CCCCC(=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.[Na+]
• InChI: InChI=1S/C47H83O13P.Na/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);/q;+1/p-1/t39-,42?,43-,44+,45-,46-,47?;/m1./s1
• InChIKey: NHSOICFDOXKHEC-LNYXHEGMSA-M
• XLogP: 5.54
• TPSA: 212.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 38
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	909.12
LogP ≤ 5	5.54
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 sodium [(2R)-2-icosa-5,8,11,14-tetraenoyloxy-3-octadecanoyloxypropyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate?

The IUPAC name of sodium [(2R)-2-icosa-5,8,11,14-tetraenoyloxy-3-octadecanoyloxypropyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate (CID 172878297) is sodium [(2R)-2-icosa-5,8,11,14-tetraenoyloxy-3-octadecanoyloxypropyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate.

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

The canonical SMILES for sodium [(2R)-2-icosa-5,8,11,14-tetraenoyloxy-3-octadecanoyloxypropyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate is CCCCCC=CCC=CCC=CCC=CCCCC(=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.[Na+].

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

The InChIKey is NHSOICFDOXKHEC-LNYXHEGMSA-M. The full InChI is InChI=1S/C47H83O13P.Na/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);/q;+1/p-1/t39-,42?,43-,44+,45-,46-,47?;/m1./s1.

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

sodium [(2R)-2-icosa-5,8,11,14-tetraenoyloxy-3-octadecanoyloxypropyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate has a molecular weight of 909.12 g/mol, XLogP of 5.54, 38 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for sodium [(2R)-2-icosa-5,8,11,14-tetraenoyloxy-3-octadecanoyloxypropyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate is sourced from PubChem (CID 172878297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).