[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 15-methylhexadecanoate

C35H69O10P — CID 131823298

About [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 15-methylhexadecanoate

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 15-methylhexadecanoate (PubChem CID 131823298) has the molecular formula C35H69O10P and a molecular weight of 680.90 g/mol. Its IUPAC name is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 15-methylhexadecanoate.

Molecular Properties

• Compound Name: [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 15-methylhexadecanoate
• PubChem CID: 131823298
• Molecular Formula: C35H69O10P
• Molecular Weight: 680.90 g/mol
• Exact Mass: 680.46
• IUPAC Name: [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 15-methylhexadecanoate
• SMILES: CC(C)CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC(C)C)COP(=O)(O)OC[C@@H](O)CO
• InChI: InChI=1S/C35H69O10P/c1-30(2)22-18-14-10-8-6-5-7-9-11-17-21-25-35(39)45-33(29-44-46(40,41)43-27-32(37)26-36)28-42-34(38)24-20-16-13-12-15-19-23-31(3)4/h30-33,36-37H,5-29H2,1-4H3,(H,40,41)/t32-,33+/m0/s1
• InChIKey: QYPUCGBFRVVGQG-JHOUSYSJSA-N
• XLogP: 8.43
• TPSA: 148.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 33
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.90
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 15-methylhexadecanoate?

The IUPAC name of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 15-methylhexadecanoate (CID 131823298) is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 15-methylhexadecanoate.

What is the SMILES notation for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 15-methylhexadecanoate?

The canonical SMILES for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 15-methylhexadecanoate is CC(C)CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC(C)C)COP(=O)(O)OC[C@@H](O)CO.

What is the InChIKey of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 15-methylhexadecanoate?

The InChIKey is QYPUCGBFRVVGQG-JHOUSYSJSA-N. The full InChI is InChI=1S/C35H69O10P/c1-30(2)22-18-14-10-8-6-5-7-9-11-17-21-25-35(39)45-33(29-44-46(40,41)43-27-32(37)26-36)28-42-34(38)24-20-16-13-12-15-19-23-31(3)4/h30-33,36-37H,5-29H2,1-4H3,(H,40,41)/t32-,33+/m0/s1.

What are the key properties of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 15-methylhexadecanoate?

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 15-methylhexadecanoate has a molecular weight of 680.90 g/mol, XLogP of 8.43, 33 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 15-methylhexadecanoate is sourced from PubChem (CID 131823298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).