[(2R)-2-heptadecanoyloxy-3-phosphonooxypropyl] 22-methyltricosanoate

C44H87O8P — CID 131822582

IUPAC[(2R)-2-heptadecanoyloxy-3-phosphonooxypropyl] 22-methyltricosanoate
SMILESCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)COP(=O)(O)O
InChIInChI=1S/C44H87O8P/c1-4-5-6-7-8-9-10-11-19-23-26-29-32-35-38-44(46)52-42(40-51-53(47,48)49)39-50-43(45)37-34-31-28-25-22-20-17-15-13-12-14-16-18-21-24-27-30-33-36-41(2)3/h41-42H,4-40H2,1-3H3,(H2,47,48,49)/t42-/m1/s1
InChIKeyVDWBIRFWWSNLBY-HUESYALOSA-N
MW775.15 g/mol
LogP13.88
Rot. Bonds42

About [(2R)-2-heptadecanoyloxy-3-phosphonooxypropyl] 22-methyltricosanoate

[(2R)-2-heptadecanoyloxy-3-phosphonooxypropyl] 22-methyltricosanoate (PubChem CID 131822582) has the molecular formula C44H87O8P and a molecular weight of 775.15 g/mol. Its IUPAC name is [(2R)-2-heptadecanoyloxy-3-phosphonooxypropyl] 22-methyltricosanoate.

Molecular Properties

Compound Name[(2R)-2-heptadecanoyloxy-3-phosphonooxypropyl] 22-methyltricosanoate
PubChem CID131822582
Molecular FormulaC44H87O8P
Molecular Weight775.15 g/mol
Exact Mass774.61
IUPAC Name[(2R)-2-heptadecanoyloxy-3-phosphonooxypropyl] 22-methyltricosanoate
SMILESCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)COP(=O)(O)O
InChIInChI=1S/C44H87O8P/c1-4-5-6-7-8-9-10-11-19-23-26-29-32-35-38-44(46)52-42(40-51-53(47,48)49)39-50-43(45)37-34-31-28-25-22-20-17-15-13-12-14-16-18-21-24-27-30-33-36-41(2)3/h41-42H,4-40H2,1-3H3,(H2,47,48,49)/t42-/m1/s1
InChIKeyVDWBIRFWWSNLBY-HUESYALOSA-N
XLogP13.88
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds42
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.15
LogP ≤ 513.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(20-methylhenicosanoyloxy)-3-phosphonooxypropan-2-yl] docosanoate
CID 131822557
[(2R)-2-octadecanoyloxy-3-phosphonooxypropyl] 20-methylhenicosanoate
CID 131822553
[(2R)-1-octanoyloxy-3-phosphonooxypropan-2-yl] 17-methyloctadecanoate
CID 131822348
[(2R)-2-(17-methyloctadecanoyloxy)-3-phosphonooxypropyl] icosanoate
CID 131822297
[(2R)-1-(17-methyloctadecanoyloxy)-3-phosphonooxypropan-2-yl] henicosanoate
CID 131822477
[(2R)-2-(11-methyldodecanoyloxy)-3-phosphonooxypropyl] 11-methyldodecanoate
CID 131822456
[(2R)-1-(11-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl] 14-methylpentadecanoate
CID 131822459
[(2R)-2-hexadecanoyloxy-3-phosphonooxypropyl] (10R)-10-methyloctadecanoate
CID 71737821
(1-octadecanoyloxy-3-phosphonooxypropan-2-yl) icosanoate
CID 75962409
[(2R)-1-decanoyloxy-3-phosphonooxypropan-2-yl] henicosanoate
CID 131821861
[(2S)-2-nonanoyloxy-3-phosphonooxypropyl] nonanoate
CID 155801611
(1-dodecanoyloxy-3-phosphonooxypropan-2-yl) heptadecanoate
CID 75961505

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-heptadecanoyloxy-3-phosphonooxypropyl] 22-methyltricosanoate?
The IUPAC name of [(2R)-2-heptadecanoyloxy-3-phosphonooxypropyl] 22-methyltricosanoate (CID 131822582) is [(2R)-2-heptadecanoyloxy-3-phosphonooxypropyl] 22-methyltricosanoate.
What is the SMILES notation for [(2R)-2-heptadecanoyloxy-3-phosphonooxypropyl] 22-methyltricosanoate?
The canonical SMILES for [(2R)-2-heptadecanoyloxy-3-phosphonooxypropyl] 22-methyltricosanoate is CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)COP(=O)(O)O.
What is the InChIKey of [(2R)-2-heptadecanoyloxy-3-phosphonooxypropyl] 22-methyltricosanoate?
The InChIKey is VDWBIRFWWSNLBY-HUESYALOSA-N. The full InChI is InChI=1S/C44H87O8P/c1-4-5-6-7-8-9-10-11-19-23-26-29-32-35-38-44(46)52-42(40-51-53(47,48)49)39-50-43(45)37-34-31-28-25-22-20-17-15-13-12-14-16-18-21-24-27-30-33-36-41(2)3/h41-42H,4-40H2,1-3H3,(H2,47,48,49)/t42-/m1/s1.
What are the key properties of [(2R)-2-heptadecanoyloxy-3-phosphonooxypropyl] 22-methyltricosanoate?
[(2R)-2-heptadecanoyloxy-3-phosphonooxypropyl] 22-methyltricosanoate has a molecular weight of 775.15 g/mol, XLogP of 13.88, 42 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-heptadecanoyloxy-3-phosphonooxypropyl] 22-methyltricosanoate is sourced from PubChem (CID 131822582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).