[(2S)-2-hydroxy-3-(17-methyloctadecanoyloxy)propyl] 22-methyltricosanoate

C46H90O5 — CID 131800846

IUPAC[(2S)-2-hydroxy-3-(17-methyloctadecanoyloxy)propyl] 22-methyltricosanoate
SMILESCC(C)CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C46H90O5/c1-42(2)36-32-28-24-20-16-12-9-7-5-6-8-10-14-18-22-26-30-34-38-45(48)50-40-44(47)41-51-46(49)39-35-31-27-23-19-15-11-13-17-21-25-29-33-37-43(3)4/h42-44,47H,5-41H2,1-4H3/t44-/m0/s1
InChIKeyOJYGZDLOABVXCJ-SJARJILFSA-N
MW723.22 g/mol
LogP14.40
Rot. Bonds41

About [(2S)-2-hydroxy-3-(17-methyloctadecanoyloxy)propyl] 22-methyltricosanoate

[(2S)-2-hydroxy-3-(17-methyloctadecanoyloxy)propyl] 22-methyltricosanoate (PubChem CID 131800846) has the molecular formula C46H90O5 and a molecular weight of 723.22 g/mol. Its IUPAC name is [(2S)-2-hydroxy-3-(17-methyloctadecanoyloxy)propyl] 22-methyltricosanoate.

Molecular Properties

Compound Name[(2S)-2-hydroxy-3-(17-methyloctadecanoyloxy)propyl] 22-methyltricosanoate
PubChem CID131800846
Molecular FormulaC46H90O5
Molecular Weight723.22 g/mol
Exact Mass722.68
IUPAC Name[(2S)-2-hydroxy-3-(17-methyloctadecanoyloxy)propyl] 22-methyltricosanoate
SMILESCC(C)CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C46H90O5/c1-42(2)36-32-28-24-20-16-12-9-7-5-6-8-10-14-18-22-26-30-34-38-45(48)50-40-44(47)41-51-46(49)39-35-31-27-23-19-15-11-13-17-21-25-29-33-37-43(3)4/h42-44,47H,5-41H2,1-4H3/t44-/m0/s1
InChIKeyOJYGZDLOABVXCJ-SJARJILFSA-N
XLogP14.40
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds41
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.22
LogP ≤ 514.40
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)-2-hydroxy-3-(10-methylundecanoyloxy)propyl] 12-methyltridecanoate
CID 131799652
[(2R)-2-hydroxy-3-(13-methyltetradecanoyloxy)propyl] 19-methylicosanoate
CID 131799886
[(2R)-2-hydroxy-3-(12-methyltridecanoyloxy)propyl] 18-methylnonadecanoate
CID 131799718
[(2S)-2-hydroxy-3-(11-methyldodecanoyloxy)propyl] 13-methyltetradecanoate
CID 131799782
[2-hydroxy-3-(15-methylhexadecanoyloxy)propyl] 15-methylhexadecanoate
CID 131800112
[(2R)-2-hydroxy-3-(14-methylpentadecanoyloxy)propyl] 17-methyloctadecanoate
CID 131799984
[(2S)-2-hydroxy-3-(10-methylundecanoyloxy)propyl] 15-methylhexadecanoate
CID 131800040
[(2R)-2-hydroxy-3-(10-methylundecanoyloxy)propyl] 19-methylicosanoate
CID 131799441
[(2S)-2-hydroxy-3-(16-methylheptadecanoyloxy)propyl] icosanoate
CID 131800490
[(2R)-3-dodecanoyloxy-2-hydroxypropyl] 12-methyltridecanoate
CID 131799650
[(2R)-2-hydroxy-3-(12-methyltridecanoyloxy)propyl] nonadecanoate
CID 131799710
[(2R)-2-hydroxy-3-tridecanoyloxypropyl] 13-methyltetradecanoate
CID 131799774

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-hydroxy-3-(17-methyloctadecanoyloxy)propyl] 22-methyltricosanoate?
The IUPAC name of [(2S)-2-hydroxy-3-(17-methyloctadecanoyloxy)propyl] 22-methyltricosanoate (CID 131800846) is [(2S)-2-hydroxy-3-(17-methyloctadecanoyloxy)propyl] 22-methyltricosanoate.
What is the SMILES notation for [(2S)-2-hydroxy-3-(17-methyloctadecanoyloxy)propyl] 22-methyltricosanoate?
The canonical SMILES for [(2S)-2-hydroxy-3-(17-methyloctadecanoyloxy)propyl] 22-methyltricosanoate is CC(C)CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCCCC(C)C.
What is the InChIKey of [(2S)-2-hydroxy-3-(17-methyloctadecanoyloxy)propyl] 22-methyltricosanoate?
The InChIKey is OJYGZDLOABVXCJ-SJARJILFSA-N. The full InChI is InChI=1S/C46H90O5/c1-42(2)36-32-28-24-20-16-12-9-7-5-6-8-10-14-18-22-26-30-34-38-45(48)50-40-44(47)41-51-46(49)39-35-31-27-23-19-15-11-13-17-21-25-29-33-37-43(3)4/h42-44,47H,5-41H2,1-4H3/t44-/m0/s1.
What are the key properties of [(2S)-2-hydroxy-3-(17-methyloctadecanoyloxy)propyl] 22-methyltricosanoate?
[(2S)-2-hydroxy-3-(17-methyloctadecanoyloxy)propyl] 22-methyltricosanoate has a molecular weight of 723.22 g/mol, XLogP of 14.40, 41 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-hydroxy-3-(17-methyloctadecanoyloxy)propyl] 22-methyltricosanoate is sourced from PubChem (CID 131800846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).