sodium 2,3-dihydroxypropyl [(2R)-3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-hentriacontadeuteriohexadecanoyloxy)-2-[(E)-octadec-9-enoyl]oxypropyl] phosphate

C40H76NaO10P — CID 178201963

About sodium 2,3-dihydroxypropyl [(2R)-3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-hentriacontadeuteriohexadecanoyloxy)-2-[(E)-octadec-9-enoyl]oxypropyl] phosphate

sodium 2,3-dihydroxypropyl [(2R)-3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-hentriacontadeuteriohexadecanoyloxy)-2-[(E)-octadec-9-enoyl]oxypropyl] phosphate (PubChem CID 178201963) has the molecular formula C40H76NaO10P and a molecular weight of 802.19 g/mol. Its IUPAC name is sodium 2,3-dihydroxypropyl [(2R)-3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-hentriacontadeuteriohexadecanoyloxy)-2-[(E)-octadec-9-enoyl]oxypropyl] phosphate.

Molecular Properties

• Compound Name: sodium 2,3-dihydroxypropyl [(2R)-3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-hentriacontadeuteriohexadecanoyloxy)-2-[(E)-octadec-9-enoyl]oxypropyl] phosphate
• PubChem CID: 178201963
• Molecular Formula: C40H76NaO10P
• Molecular Weight: 802.19 g/mol
• Exact Mass: 801.70
• IUPAC Name: sodium 2,3-dihydroxypropyl [(2R)-3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-hentriacontadeuteriohexadecanoyloxy)-2-[(E)-octadec-9-enoyl]oxypropyl] phosphate
• SMILES: [2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C(=O)OC[C@H](COP(=O)([O-])OCC(O)CO)OC(=O)CCCCCCC/C=C/CCCCCCCC.[Na+]
• InChI: InChI=1S/C40H77O10P.Na/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2;/h17-18,37-38,41-42H,3-16,19-36H2,1-2H3,(H,45,46);/q;+1/p-1/b18-17+;/t37?,38-;/m1./s1/i2D3,4D2,6D2,8D2,10D2,12D2,14D2,16D2,19D2,21D2,23D2,25D2,27D2,29D2,31D2
• InChIKey: FJXDNGDRHUDFST-URIKJAMUSA-M
• XLogP: 6.82
• TPSA: 151.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 40
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.19
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 2,3-dihydroxypropyl [(2R)-3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-hentriacontadeuteriohexadecanoyloxy)-2-[(E)-octadec-9-enoyl]oxypropyl] phosphate?

The IUPAC name of sodium 2,3-dihydroxypropyl [(2R)-3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-hentriacontadeuteriohexadecanoyloxy)-2-[(E)-octadec-9-enoyl]oxypropyl] phosphate (CID 178201963) is sodium 2,3-dihydroxypropyl [(2R)-3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-hentriacontadeuteriohexadecanoyloxy)-2-[(E)-octadec-9-enoyl]oxypropyl] phosphate.

What is the SMILES notation for sodium 2,3-dihydroxypropyl [(2R)-3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-hentriacontadeuteriohexadecanoyloxy)-2-[(E)-octadec-9-enoyl]oxypropyl] phosphate?

The canonical SMILES for sodium 2,3-dihydroxypropyl [(2R)-3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-hentriacontadeuteriohexadecanoyloxy)-2-[(E)-octadec-9-enoyl]oxypropyl] phosphate is [2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C(=O)OC[C@H](COP(=O)([O-])OCC(O)CO)OC(=O)CCCCCCC/C=C/CCCCCCCC.[Na+].

What is the InChIKey of sodium 2,3-dihydroxypropyl [(2R)-3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-hentriacontadeuteriohexadecanoyloxy)-2-[(E)-octadec-9-enoyl]oxypropyl] phosphate?

The InChIKey is FJXDNGDRHUDFST-URIKJAMUSA-M. The full InChI is InChI=1S/C40H77O10P.Na/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2;/h17-18,37-38,41-42H,3-16,19-36H2,1-2H3,(H,45,46);/q;+1/p-1/b18-17+;/t37?,38-;/m1./s1/i2D3,4D2,6D2,8D2,10D2,12D2,14D2,16D2,19D2,21D2,23D2,25D2,27D2,29D2,31D2;.

What are the key properties of sodium 2,3-dihydroxypropyl [(2R)-3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-hentriacontadeuteriohexadecanoyloxy)-2-[(E)-octadec-9-enoyl]oxypropyl] phosphate?

sodium 2,3-dihydroxypropyl [(2R)-3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-hentriacontadeuteriohexadecanoyloxy)-2-[(E)-octadec-9-enoyl]oxypropyl] phosphate has a molecular weight of 802.19 g/mol, XLogP of 6.82, 40 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 2,3-dihydroxypropyl [(2R)-3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-hentriacontadeuteriohexadecanoyloxy)-2-[(E)-octadec-9-enoyl]oxypropyl] phosphate is sourced from PubChem (CID 178201963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).