disodium;[(2R,3R,4R,5S,6R)-6-(phosphonooxymethyl)-3-(tetradecanoylamino)-4,5-di(tetradecanoyloxy)oxan-2-yl] phosphate

C48H91NNa2O14P2 — CID 166633152

About disodium;[(2R,3R,4R,5S,6R)-6-(phosphonooxymethyl)-3-(tetradecanoylamino)-4,5-di(tetradecanoyloxy)oxan-2-yl] phosphate

disodium;[(2R,3R,4R,5S,6R)-6-(phosphonooxymethyl)-3-(tetradecanoylamino)-4,5-di(tetradecanoyloxy)oxan-2-yl] phosphate (PubChem CID 166633152) has the molecular formula C48H91NNa2O14P2 and a molecular weight of 1014.18 g/mol. Its IUPAC name is disodium;[(2R,3R,4R,5S,6R)-6-(phosphonooxymethyl)-3-(tetradecanoylamino)-4,5-di(tetradecanoyloxy)oxan-2-yl] phosphate.

Molecular Properties

• Compound Name: disodium;[(2R,3R,4R,5S,6R)-6-(phosphonooxymethyl)-3-(tetradecanoylamino)-4,5-di(tetradecanoyloxy)oxan-2-yl] phosphate
• PubChem CID: 166633152
• Molecular Formula: C48H91NNa2O14P2
• Molecular Weight: 1014.18 g/mol
• Exact Mass: 1013.57
• IUPAC Name: disodium;[(2R,3R,4R,5S,6R)-6-(phosphonooxymethyl)-3-(tetradecanoylamino)-4,5-di(tetradecanoyloxy)oxan-2-yl] phosphate
• SMILES: CCCCCCCCCCCCCC(=O)N[C@H]1[C@@H](OP(=O)([O-])[O-])O[C@H](COP(=O)(O)O)[C@@H](OC(=O)CCCCCCCCCCCCC)[C@@H]1OC(=O)CCCCCCCCCCCCC.[Na+].[Na+]
• InChI: InChI=1S/C48H93NO14P2.2Na/c1-4-7-10-13-16-19-22-25-28-31-34-37-42(50)49-45-47(62-44(52)39-36-33-30-27-24-21-18-15-12-9-6-3)46(41(40-59-64(53,54)55)60-48(45)63-65(56,57)58)61-43(51)38-35-32-29-26-23-20-17-14-11-8-5-2;;/h41,45-48H,4-40H2,1-3H3,(H,49,50)(H2,53,54,55)(H2,56,57,58);;/q;2*+1/p-2/t41-,45-,46-,47-,48-;;/m1../s1
• InChIKey: ZSPDLKXPXPYKEY-ILJGVBHZSA-L
• XLogP: 5.09
• TPSA: 230.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 44
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1014.18
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;[(2R,3R,4R,5S,6R)-6-(phosphonooxymethyl)-3-(tetradecanoylamino)-4,5-di(tetradecanoyloxy)oxan-2-yl] phosphate?

The IUPAC name of disodium;[(2R,3R,4R,5S,6R)-6-(phosphonooxymethyl)-3-(tetradecanoylamino)-4,5-di(tetradecanoyloxy)oxan-2-yl] phosphate (CID 166633152) is disodium;[(2R,3R,4R,5S,6R)-6-(phosphonooxymethyl)-3-(tetradecanoylamino)-4,5-di(tetradecanoyloxy)oxan-2-yl] phosphate.

What is the SMILES notation for disodium;[(2R,3R,4R,5S,6R)-6-(phosphonooxymethyl)-3-(tetradecanoylamino)-4,5-di(tetradecanoyloxy)oxan-2-yl] phosphate?

The canonical SMILES for disodium;[(2R,3R,4R,5S,6R)-6-(phosphonooxymethyl)-3-(tetradecanoylamino)-4,5-di(tetradecanoyloxy)oxan-2-yl] phosphate is CCCCCCCCCCCCCC(=O)N[C@H]1[C@@H](OP(=O)([O-])[O-])O[C@H](COP(=O)(O)O)[C@@H](OC(=O)CCCCCCCCCCCCC)[C@@H]1OC(=O)CCCCCCCCCCCCC.[Na+].[Na+].

What is the InChIKey of disodium;[(2R,3R,4R,5S,6R)-6-(phosphonooxymethyl)-3-(tetradecanoylamino)-4,5-di(tetradecanoyloxy)oxan-2-yl] phosphate?

The InChIKey is ZSPDLKXPXPYKEY-ILJGVBHZSA-L. The full InChI is InChI=1S/C48H93NO14P2.2Na/c1-4-7-10-13-16-19-22-25-28-31-34-37-42(50)49-45-47(62-44(52)39-36-33-30-27-24-21-18-15-12-9-6-3)46(41(40-59-64(53,54)55)60-48(45)63-65(56,57)58)61-43(51)38-35-32-29-26-23-20-17-14-11-8-5-2;;/h41,45-48H,4-40H2,1-3H3,(H,49,50)(H2,53,54,55)(H2,56,57,58);;/q;2*+1/p-2/t41-,45-,46-,47-,48-;;/m1../s1.

What are the key properties of disodium;[(2R,3R,4R,5S,6R)-6-(phosphonooxymethyl)-3-(tetradecanoylamino)-4,5-di(tetradecanoyloxy)oxan-2-yl] phosphate?

disodium;[(2R,3R,4R,5S,6R)-6-(phosphonooxymethyl)-3-(tetradecanoylamino)-4,5-di(tetradecanoyloxy)oxan-2-yl] phosphate has a molecular weight of 1014.18 g/mol, XLogP of 5.09, 44 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;[(2R,3R,4R,5S,6R)-6-(phosphonooxymethyl)-3-(tetradecanoylamino)-4,5-di(tetradecanoyloxy)oxan-2-yl] phosphate is sourced from PubChem (CID 166633152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).