[(1R)-1-[(2S,5S)-5-[(2S,5S)-5-[(E,1S)-1-hydroxy-13-[(3R,5S)-5-methyl-2-oxo-3-phenylsulfanyloxolan-3-yl]tridec-5-en-3-ynyl]oxolan-2-yl]oxolan-2-yl]undecyl] acetate

C45H68O7S — CID 5459222

IUPAC[(1R)-1-[(2S,5S)-5-[(2S,5S)-5-[(E,1S)-1-hydroxy-13-[(3R,5S)-5-methyl-2-oxo-3-phenylsulfanyloxolan-3-yl]tridec-5-en-3-ynyl]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](O)CC#C/C=C/CCCCCCC[C@@]3(Sc4ccccc4)C[C@H](C)OC3=O)O2)O1
InChIInChI=1S/C45H68O7S/c1-4-5-6-7-8-14-17-23-28-40(50-36(3)46)41-31-32-43(52-41)42-30-29-39(51-42)38(47)27-22-16-13-11-9-10-12-15-18-24-33-45(34-35(2)49-44(45)48)53-37-25-20-19-21-26-37/h11,13,19-21,25-26,35,38-43,47H,4-10,12,14-15,17-18,23-24,27-34H2,1-3H3/b13-11+/t35-,38-,39-,40+,41-,42-,43-,45+/m0/s1
InChIKeyNUXTYTNPFRWHKL-HDGUODTPSA-N
MW753.10 g/mol
LogP10.45
Rot. Bonds24

About [(1R)-1-[(2S,5S)-5-[(2S,5S)-5-[(E,1S)-1-hydroxy-13-[(3R,5S)-5-methyl-2-oxo-3-phenylsulfanyloxolan-3-yl]tridec-5-en-3-ynyl]oxolan-2-yl]oxolan-2-yl]undecyl] acetate

[(1R)-1-[(2S,5S)-5-[(2S,5S)-5-[(E,1S)-1-hydroxy-13-[(3R,5S)-5-methyl-2-oxo-3-phenylsulfanyloxolan-3-yl]tridec-5-en-3-ynyl]oxolan-2-yl]oxolan-2-yl]undecyl] acetate (PubChem CID 5459222) has the molecular formula C45H68O7S and a molecular weight of 753.10 g/mol. Its IUPAC name is [(1R)-1-[(2S,5S)-5-[(2S,5S)-5-[(E,1S)-1-hydroxy-13-[(3R,5S)-5-methyl-2-oxo-3-phenylsulfanyloxolan-3-yl]tridec-5-en-3-ynyl]oxolan-2-yl]oxolan-2-yl]undecyl] acetate.

Molecular Properties

Compound Name[(1R)-1-[(2S,5S)-5-[(2S,5S)-5-[(E,1S)-1-hydroxy-13-[(3R,5S)-5-methyl-2-oxo-3-phenylsulfanyloxolan-3-yl]tridec-5-en-3-ynyl]oxolan-2-yl]oxolan-2-yl]undecyl] acetate
PubChem CID5459222
Molecular FormulaC45H68O7S
Molecular Weight753.10 g/mol
Exact Mass752.47
IUPAC Name[(1R)-1-[(2S,5S)-5-[(2S,5S)-5-[(E,1S)-1-hydroxy-13-[(3R,5S)-5-methyl-2-oxo-3-phenylsulfanyloxolan-3-yl]tridec-5-en-3-ynyl]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](O)CC#C/C=C/CCCCCCC[C@@]3(Sc4ccccc4)C[C@H](C)OC3=O)O2)O1
InChIInChI=1S/C45H68O7S/c1-4-5-6-7-8-14-17-23-28-40(50-36(3)46)41-31-32-43(52-41)42-30-29-39(51-42)38(47)27-22-16-13-11-9-10-12-15-18-24-33-45(34-35(2)49-44(45)48)53-37-25-20-19-21-26-37/h11,13,19-21,25-26,35,38-43,47H,4-10,12,14-15,17-18,23-24,27-34H2,1-3H3/b13-11+/t35-,38-,39-,40+,41-,42-,43-,45+/m0/s1
InChIKeyNUXTYTNPFRWHKL-HDGUODTPSA-N
XLogP10.45
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.10
LogP ≤ 510.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1R)-1-[(2S,5S)-5-[(2S,5S)-5-[(E,1S)-1-hydroxy-13-[(3R,5S)-5-methyl-2-oxo-3-phenylsulfanyloxolan-3-yl]tridec-5-en-3-ynyl]oxolan-2-yl]oxolan-2-yl]undecyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(2S,5S)-5-[(2S,5S)-5-[(E,1S)-1-hydroxy-13-[(3R,5S)-5-methyl-2-oxo-3-phenylsulfanyloxolan-3-yl]tridec-5-en-3-ynyl]oxolan-2-yl]oxolan-2-yl]undecyl] acetate?
The IUPAC name of [(1R)-1-[(2S,5S)-5-[(2S,5S)-5-[(E,1S)-1-hydroxy-13-[(3R,5S)-5-methyl-2-oxo-3-phenylsulfanyloxolan-3-yl]tridec-5-en-3-ynyl]oxolan-2-yl]oxolan-2-yl]undecyl] acetate (CID 5459222) is [(1R)-1-[(2S,5S)-5-[(2S,5S)-5-[(E,1S)-1-hydroxy-13-[(3R,5S)-5-methyl-2-oxo-3-phenylsulfanyloxolan-3-yl]tridec-5-en-3-ynyl]oxolan-2-yl]oxolan-2-yl]undecyl] acetate.
What is the SMILES notation for [(1R)-1-[(2S,5S)-5-[(2S,5S)-5-[(E,1S)-1-hydroxy-13-[(3R,5S)-5-methyl-2-oxo-3-phenylsulfanyloxolan-3-yl]tridec-5-en-3-ynyl]oxolan-2-yl]oxolan-2-yl]undecyl] acetate?
The canonical SMILES for [(1R)-1-[(2S,5S)-5-[(2S,5S)-5-[(E,1S)-1-hydroxy-13-[(3R,5S)-5-methyl-2-oxo-3-phenylsulfanyloxolan-3-yl]tridec-5-en-3-ynyl]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](O)CC#C/C=C/CCCCCCC[C@@]3(Sc4ccccc4)C[C@H](C)OC3=O)O2)O1.
What is the InChIKey of [(1R)-1-[(2S,5S)-5-[(2S,5S)-5-[(E,1S)-1-hydroxy-13-[(3R,5S)-5-methyl-2-oxo-3-phenylsulfanyloxolan-3-yl]tridec-5-en-3-ynyl]oxolan-2-yl]oxolan-2-yl]undecyl] acetate?
The InChIKey is NUXTYTNPFRWHKL-HDGUODTPSA-N. The full InChI is InChI=1S/C45H68O7S/c1-4-5-6-7-8-14-17-23-28-40(50-36(3)46)41-31-32-43(52-41)42-30-29-39(51-42)38(47)27-22-16-13-11-9-10-12-15-18-24-33-45(34-35(2)49-44(45)48)53-37-25-20-19-21-26-37/h11,13,19-21,25-26,35,38-43,47H,4-10,12,14-15,17-18,23-24,27-34H2,1-3H3/b13-11+/t35-,38-,39-,40+,41-,42-,43-,45+/m0/s1.
What are the key properties of [(1R)-1-[(2S,5S)-5-[(2S,5S)-5-[(E,1S)-1-hydroxy-13-[(3R,5S)-5-methyl-2-oxo-3-phenylsulfanyloxolan-3-yl]tridec-5-en-3-ynyl]oxolan-2-yl]oxolan-2-yl]undecyl] acetate?
[(1R)-1-[(2S,5S)-5-[(2S,5S)-5-[(E,1S)-1-hydroxy-13-[(3R,5S)-5-methyl-2-oxo-3-phenylsulfanyloxolan-3-yl]tridec-5-en-3-ynyl]oxolan-2-yl]oxolan-2-yl]undecyl] acetate has a molecular weight of 753.10 g/mol, XLogP of 10.45, 24 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(2S,5S)-5-[(2S,5S)-5-[(E,1S)-1-hydroxy-13-[(3R,5S)-5-methyl-2-oxo-3-phenylsulfanyloxolan-3-yl]tridec-5-en-3-ynyl]oxolan-2-yl]oxolan-2-yl]undecyl] acetate is sourced from PubChem (CID 5459222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).