[(1S)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-acetyloxy-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]-6-oxotridecyl]oxolan-2-yl]oxolan-2-yl]undecyl] acetate

C41H68O9 — CID 10604803

IUPAC[(1S)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-acetyloxy-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]-6-oxotridecyl]oxolan-2-yl]oxolan-2-yl]undecyl] acetate
SMILESCCCCCCCCCC[C@H](OC(C)=O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@@H](CCCCC(=O)CCCCCCCC3=C[C@H](C)OC3=O)OC(C)=O)O2)O1
InChIInChI=1S/C41H68O9/c1-5-6-7-8-9-10-14-17-23-35(47-31(3)42)37-25-27-39(49-37)40-28-26-38(50-40)36(48-32(4)43)24-19-18-22-34(44)21-16-13-11-12-15-20-33-29-30(2)46-41(33)45/h29-30,35-40H,5-28H2,1-4H3/t30-,35-,36+,37+,38+,39+,40+/m0/s1
InChIKeyCGFDEIVYPVQMAB-MWYOCWFYSA-N
MW704.99 g/mol
LogP9.21
Rot. Bonds27

About [(1S)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-acetyloxy-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]-6-oxotridecyl]oxolan-2-yl]oxolan-2-yl]undecyl] acetate

[(1S)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-acetyloxy-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]-6-oxotridecyl]oxolan-2-yl]oxolan-2-yl]undecyl] acetate (PubChem CID 10604803) has the molecular formula C41H68O9 and a molecular weight of 704.99 g/mol. Its IUPAC name is [(1S)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-acetyloxy-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]-6-oxotridecyl]oxolan-2-yl]oxolan-2-yl]undecyl] acetate.

Molecular Properties

Compound Name[(1S)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-acetyloxy-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]-6-oxotridecyl]oxolan-2-yl]oxolan-2-yl]undecyl] acetate
PubChem CID10604803
Molecular FormulaC41H68O9
Molecular Weight704.99 g/mol
Exact Mass704.49
IUPAC Name[(1S)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-acetyloxy-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]-6-oxotridecyl]oxolan-2-yl]oxolan-2-yl]undecyl] acetate
SMILESCCCCCCCCCC[C@H](OC(C)=O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@@H](CCCCC(=O)CCCCCCCC3=C[C@H](C)OC3=O)OC(C)=O)O2)O1
InChIInChI=1S/C41H68O9/c1-5-6-7-8-9-10-14-17-23-35(47-31(3)42)37-25-27-39(49-37)40-28-26-38(50-40)36(48-32(4)43)24-19-18-22-34(44)21-16-13-11-12-15-20-33-29-30(2)46-41(33)45/h29-30,35-40H,5-28H2,1-4H3/t30-,35-,36+,37+,38+,39+,40+/m0/s1
InChIKeyCGFDEIVYPVQMAB-MWYOCWFYSA-N
XLogP9.21
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds27
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.99
LogP ≤ 59.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(1S)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-acetyloxy-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]-6-oxotridecyl]oxolan-2-yl]oxolan-2-yl]undecyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-acetyloxy-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]-6-oxotridecyl]oxolan-2-yl]oxolan-2-yl]undecyl] acetate?
The IUPAC name of [(1S)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-acetyloxy-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]-6-oxotridecyl]oxolan-2-yl]oxolan-2-yl]undecyl] acetate (CID 10604803) is [(1S)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-acetyloxy-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]-6-oxotridecyl]oxolan-2-yl]oxolan-2-yl]undecyl] acetate.
What is the SMILES notation for [(1S)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-acetyloxy-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]-6-oxotridecyl]oxolan-2-yl]oxolan-2-yl]undecyl] acetate?
The canonical SMILES for [(1S)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-acetyloxy-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]-6-oxotridecyl]oxolan-2-yl]oxolan-2-yl]undecyl] acetate is CCCCCCCCCC[C@H](OC(C)=O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@@H](CCCCC(=O)CCCCCCCC3=C[C@H](C)OC3=O)OC(C)=O)O2)O1.
What is the InChIKey of [(1S)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-acetyloxy-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]-6-oxotridecyl]oxolan-2-yl]oxolan-2-yl]undecyl] acetate?
The InChIKey is CGFDEIVYPVQMAB-MWYOCWFYSA-N. The full InChI is InChI=1S/C41H68O9/c1-5-6-7-8-9-10-14-17-23-35(47-31(3)42)37-25-27-39(49-37)40-28-26-38(50-40)36(48-32(4)43)24-19-18-22-34(44)21-16-13-11-12-15-20-33-29-30(2)46-41(33)45/h29-30,35-40H,5-28H2,1-4H3/t30-,35-,36+,37+,38+,39+,40+/m0/s1.
What are the key properties of [(1S)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-acetyloxy-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]-6-oxotridecyl]oxolan-2-yl]oxolan-2-yl]undecyl] acetate?
[(1S)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-acetyloxy-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]-6-oxotridecyl]oxolan-2-yl]oxolan-2-yl]undecyl] acetate has a molecular weight of 704.99 g/mol, XLogP of 9.21, 27 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-acetyloxy-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]-6-oxotridecyl]oxolan-2-yl]oxolan-2-yl]undecyl] acetate is sourced from PubChem (CID 10604803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).