[(2R)-2-octadecanoyloxy-3-phosphonooxypropyl] 20-methylhenicosanoate

C43H85O8P — CID 131822553

IUPAC[(2R)-2-octadecanoyloxy-3-phosphonooxypropyl] 20-methylhenicosanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)COP(=O)(O)O
InChIInChI=1S/C43H85O8P/c1-4-5-6-7-8-9-10-11-14-19-22-25-28-31-34-37-43(45)51-41(39-50-52(46,47)48)38-49-42(44)36-33-30-27-24-21-18-16-13-12-15-17-20-23-26-29-32-35-40(2)3/h40-41H,4-39H2,1-3H3,(H2,46,47,48)/t41-/m1/s1
InChIKeyHSZAFILTGSKUGH-VQJSHJPSSA-N
MW761.12 g/mol
LogP13.49
Rot. Bonds41

About [(2R)-2-octadecanoyloxy-3-phosphonooxypropyl] 20-methylhenicosanoate

[(2R)-2-octadecanoyloxy-3-phosphonooxypropyl] 20-methylhenicosanoate (PubChem CID 131822553) has the molecular formula C43H85O8P and a molecular weight of 761.12 g/mol. Its IUPAC name is [(2R)-2-octadecanoyloxy-3-phosphonooxypropyl] 20-methylhenicosanoate.

Molecular Properties

Compound Name[(2R)-2-octadecanoyloxy-3-phosphonooxypropyl] 20-methylhenicosanoate
PubChem CID131822553
Molecular FormulaC43H85O8P
Molecular Weight761.12 g/mol
Exact Mass760.60
IUPAC Name[(2R)-2-octadecanoyloxy-3-phosphonooxypropyl] 20-methylhenicosanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)COP(=O)(O)O
InChIInChI=1S/C43H85O8P/c1-4-5-6-7-8-9-10-11-14-19-22-25-28-31-34-37-43(45)51-41(39-50-52(46,47)48)38-49-42(44)36-33-30-27-24-21-18-16-13-12-15-17-20-23-26-29-32-35-40(2)3/h40-41H,4-39H2,1-3H3,(H2,46,47,48)/t41-/m1/s1
InChIKeyHSZAFILTGSKUGH-VQJSHJPSSA-N
XLogP13.49
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds41
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.12
LogP ≤ 513.49
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-heptadecanoyloxy-3-phosphonooxypropyl] 22-methyltricosanoate
CID 131822582
[(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
[(2R)-3-phosphonooxy-2-undecanoyloxypropyl] dodecanoate
CID 134783924

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-octadecanoyloxy-3-phosphonooxypropyl] 20-methylhenicosanoate?
The IUPAC name of [(2R)-2-octadecanoyloxy-3-phosphonooxypropyl] 20-methylhenicosanoate (CID 131822553) is [(2R)-2-octadecanoyloxy-3-phosphonooxypropyl] 20-methylhenicosanoate.
What is the SMILES notation for [(2R)-2-octadecanoyloxy-3-phosphonooxypropyl] 20-methylhenicosanoate?
The canonical SMILES for [(2R)-2-octadecanoyloxy-3-phosphonooxypropyl] 20-methylhenicosanoate is CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)COP(=O)(O)O.
What is the InChIKey of [(2R)-2-octadecanoyloxy-3-phosphonooxypropyl] 20-methylhenicosanoate?
The InChIKey is HSZAFILTGSKUGH-VQJSHJPSSA-N. The full InChI is InChI=1S/C43H85O8P/c1-4-5-6-7-8-9-10-11-14-19-22-25-28-31-34-37-43(45)51-41(39-50-52(46,47)48)38-49-42(44)36-33-30-27-24-21-18-16-13-12-15-17-20-23-26-29-32-35-40(2)3/h40-41H,4-39H2,1-3H3,(H2,46,47,48)/t41-/m1/s1.
What are the key properties of [(2R)-2-octadecanoyloxy-3-phosphonooxypropyl] 20-methylhenicosanoate?
[(2R)-2-octadecanoyloxy-3-phosphonooxypropyl] 20-methylhenicosanoate has a molecular weight of 761.12 g/mol, XLogP of 13.49, 41 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-octadecanoyloxy-3-phosphonooxypropyl] 20-methylhenicosanoate is sourced from PubChem (CID 131822553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).