[(2S)-1-heptadecanoyloxy-3-hydroxypropan-2-yl] 22-methyltricosanoate

C44H86O5 — CID 131802529

IUPAC[(2S)-1-heptadecanoyloxy-3-hydroxypropan-2-yl] 22-methyltricosanoate
SMILESCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C44H86O5/c1-4-5-6-7-8-9-10-11-19-22-25-28-31-34-37-43(46)48-40-42(39-45)49-44(47)38-35-32-29-26-23-20-17-15-13-12-14-16-18-21-24-27-30-33-36-41(2)3/h41-42,45H,4-40H2,1-3H3/t42-/m0/s1
InChIKeyKKWOCJRLLQYPDZ-WBCKFURZSA-N
MW695.17 g/mol
LogP13.76
Rot. Bonds40

About [(2S)-1-heptadecanoyloxy-3-hydroxypropan-2-yl] 22-methyltricosanoate

[(2S)-1-heptadecanoyloxy-3-hydroxypropan-2-yl] 22-methyltricosanoate (PubChem CID 131802529) has the molecular formula C44H86O5 and a molecular weight of 695.17 g/mol. Its IUPAC name is [(2S)-1-heptadecanoyloxy-3-hydroxypropan-2-yl] 22-methyltricosanoate.

Molecular Properties

Compound Name[(2S)-1-heptadecanoyloxy-3-hydroxypropan-2-yl] 22-methyltricosanoate
PubChem CID131802529
Molecular FormulaC44H86O5
Molecular Weight695.17 g/mol
Exact Mass694.65
IUPAC Name[(2S)-1-heptadecanoyloxy-3-hydroxypropan-2-yl] 22-methyltricosanoate
SMILESCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C44H86O5/c1-4-5-6-7-8-9-10-11-19-22-25-28-31-34-37-43(46)48-40-42(39-45)49-44(47)38-35-32-29-26-23-20-17-15-13-12-14-16-18-21-24-27-30-33-36-41(2)3/h41-42,45H,4-40H2,1-3H3/t42-/m0/s1
InChIKeyKKWOCJRLLQYPDZ-WBCKFURZSA-N
XLogP13.76
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds40
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.17
LogP ≤ 513.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-3-hydroxy-2-octanoyloxypropyl] 22-methyltricosanoate
CID 131802841
[(2S)-1-hydroxy-3-(12-methyltridecanoyloxy)propan-2-yl] heptadecanoate
CID 131802291
[(2S)-3-hydroxy-2-(12-methyltridecanoyloxy)propyl] henicosanoate
CID 131802721
[(2S)-1-hydroxy-3-(13-methyltetradecanoyloxy)propan-2-yl] nonadecanoate
CID 131802370
[(2S)-1-hexadecanoyloxy-3-hydroxypropan-2-yl] 22-methyltricosanoate
CID 131802446
[(2S)-1-hydroxy-3-octadecanoyloxypropan-2-yl] 20-methylhenicosanoate
CID 131802579
[(2S)-1-dodecanoyloxy-3-hydroxypropan-2-yl] 16-methylheptadecanoate
CID 131802167
[(2S)-1-hydroxy-3-(13-methyltetradecanoyloxy)propan-2-yl] hexadecanoate
CID 131802352
[(2S)-3-hydroxy-2-(10-methylundecanoyloxy)propyl] tetradecanoate
CID 131802273
[(2S)-1-hydroxy-3-nonadecanoyloxypropan-2-yl] 18-methylnonadecanoate
CID 131802627
[(2S)-3-hydroxy-2-(19-methylicosanoyloxy)propyl] 20-methylhenicosanoate
CID 131802831
bis[(2R)-1-hydroxy-3-(17-methyloctadecanoyloxy)propan-2-yl] octatriacontanedioate
CID 139033584

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-heptadecanoyloxy-3-hydroxypropan-2-yl] 22-methyltricosanoate?
The IUPAC name of [(2S)-1-heptadecanoyloxy-3-hydroxypropan-2-yl] 22-methyltricosanoate (CID 131802529) is [(2S)-1-heptadecanoyloxy-3-hydroxypropan-2-yl] 22-methyltricosanoate.
What is the SMILES notation for [(2S)-1-heptadecanoyloxy-3-hydroxypropan-2-yl] 22-methyltricosanoate?
The canonical SMILES for [(2S)-1-heptadecanoyloxy-3-hydroxypropan-2-yl] 22-methyltricosanoate is CCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C.
What is the InChIKey of [(2S)-1-heptadecanoyloxy-3-hydroxypropan-2-yl] 22-methyltricosanoate?
The InChIKey is KKWOCJRLLQYPDZ-WBCKFURZSA-N. The full InChI is InChI=1S/C44H86O5/c1-4-5-6-7-8-9-10-11-19-22-25-28-31-34-37-43(46)48-40-42(39-45)49-44(47)38-35-32-29-26-23-20-17-15-13-12-14-16-18-21-24-27-30-33-36-41(2)3/h41-42,45H,4-40H2,1-3H3/t42-/m0/s1.
What are the key properties of [(2S)-1-heptadecanoyloxy-3-hydroxypropan-2-yl] 22-methyltricosanoate?
[(2S)-1-heptadecanoyloxy-3-hydroxypropan-2-yl] 22-methyltricosanoate has a molecular weight of 695.17 g/mol, XLogP of 13.76, 40 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-heptadecanoyloxy-3-hydroxypropan-2-yl] 22-methyltricosanoate is sourced from PubChem (CID 131802529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).