sodium [(2R)-2,3-di(octadecanoyloxy)propyl] 2-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl phosphate

C53H100NaO19P — CID 59819476

About sodium [(2R)-2,3-di(octadecanoyloxy)propyl] 2-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl phosphate

sodium [(2R)-2,3-di(octadecanoyloxy)propyl] 2-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl phosphate (PubChem CID 59819476) has the molecular formula C53H100NaO19P and a molecular weight of 1095.33 g/mol. Its IUPAC name is sodium [(2R)-2,3-di(octadecanoyloxy)propyl] 2-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl phosphate.

Molecular Properties

• Compound Name: sodium [(2R)-2,3-di(octadecanoyloxy)propyl] 2-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl phosphate
• PubChem CID: 59819476
• Molecular Formula: C53H100NaO19P
• Molecular Weight: 1095.33 g/mol
• Exact Mass: 1094.65
• IUPAC Name: sodium [(2R)-2,3-di(octadecanoyloxy)propyl] 2-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl phosphate
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCCOC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCCCC.[Na+]
• InChI: InChI=1S/C53H101O19P.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-44(55)66-38-41(70-45(56)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)39-69-73(63,64)68-36-35-65-52-50(61)49(60)47(58)43(72-52)40-67-53-51(62)48(59)46(57)42(37-54)71-53;/h41-43,46-54,57-62H,3-40H2,1-2H3,(H,63,64);/q;+1/p-1/t41-,42?,43?,46?,47?,48?,49?,50?,51?,52?,53?;/m1./s1
• InChIKey: LZEHGNFYNJAQGR-FERFEQJWSA-M
• XLogP: 4.11
• TPSA: 289.72 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 47
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1095.33
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

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 sodium [(2R)-2,3-di(octadecanoyloxy)propyl] 2-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl phosphate?

The IUPAC name of sodium [(2R)-2,3-di(octadecanoyloxy)propyl] 2-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl phosphate (CID 59819476) is sodium [(2R)-2,3-di(octadecanoyloxy)propyl] 2-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl phosphate.

What is the SMILES notation for sodium [(2R)-2,3-di(octadecanoyloxy)propyl] 2-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl phosphate?

The canonical SMILES for sodium [(2R)-2,3-di(octadecanoyloxy)propyl] 2-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl phosphate is CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCCOC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCCCC.[Na+].

What is the InChIKey of sodium [(2R)-2,3-di(octadecanoyloxy)propyl] 2-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl phosphate?

The InChIKey is LZEHGNFYNJAQGR-FERFEQJWSA-M. The full InChI is InChI=1S/C53H101O19P.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-44(55)66-38-41(70-45(56)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)39-69-73(63,64)68-36-35-65-52-50(61)49(60)47(58)43(72-52)40-67-53-51(62)48(59)46(57)42(37-54)71-53;/h41-43,46-54,57-62H,3-40H2,1-2H3,(H,63,64);/q;+1/p-1/t41-,42?,43?,46?,47?,48?,49?,50?,51?,52?,53?;/m1./s1.

What are the key properties of sodium [(2R)-2,3-di(octadecanoyloxy)propyl] 2-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl phosphate?

sodium [(2R)-2,3-di(octadecanoyloxy)propyl] 2-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl phosphate has a molecular weight of 1095.33 g/mol, XLogP of 4.11, 47 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for sodium [(2R)-2,3-di(octadecanoyloxy)propyl] 2-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl phosphate is sourced from PubChem (CID 59819476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).