trans-(2S,4S)-2-[(2S,13S)-13-hydroxy-13-[(2S,5S)-5-[(2S,5S)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]-2-methyltrideca-8,10-diynyl]-4-methyl-2-phenylsulfanylcyclopentan-1-one

C45H68O5S — CID 134901233

IUPACtrans-(2S,4S)-2-[(2S,13S)-13-hydroxy-13-[(2S,5S)-5-[(2S,5S)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]-2-methyltrideca-8,10-diynyl]-4-methyl-2-phenylsulfanylcyclopentan-1-one
SMILESCCCCCCCCCC[C@@H](O)[C@@H]1CC[C@@H]([C@@H]2CC[C@@H]([C@@H](O)CC#CC#CCCCCC[C@H](C)C[C@]3(Sc4ccccc4)C[C@@H](C)CC3=O)O2)O1
InChIInChI=1S/C45H68O5S/c1-4-5-6-7-8-12-15-21-26-38(46)40-28-30-42(49-40)43-31-29-41(50-43)39(47)27-22-16-13-10-9-11-14-18-23-35(2)33-45(34-36(3)32-44(45)48)51-37-24-19-17-20-25-37/h17,19-20,24-25,35-36,38-43,46-47H,4-9,11-12,14-15,18,21,23,26-34H2,1-3H3/t35-,36-,38+,39-,40-,41-,42-,43-,45-/m0/s1
InChIKeyDQGVMOWDGAJXDJ-SDMIHQPASA-N
MW721.10 g/mol
LogP10.24
Rot. Bonds22

About trans-(2S,4S)-2-[(2S,13S)-13-hydroxy-13-[(2S,5S)-5-[(2S,5S)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]-2-methyltrideca-8,10-diynyl]-4-methyl-2-phenylsulfanylcyclopentan-1-one

trans-(2S,4S)-2-[(2S,13S)-13-hydroxy-13-[(2S,5S)-5-[(2S,5S)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]-2-methyltrideca-8,10-diynyl]-4-methyl-2-phenylsulfanylcyclopentan-1-one (PubChem CID 134901233) has the molecular formula C45H68O5S and a molecular weight of 721.10 g/mol. Its IUPAC name is trans-(2S,4S)-2-[(2S,13S)-13-hydroxy-13-[(2S,5S)-5-[(2S,5S)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]-2-methyltrideca-8,10-diynyl]-4-methyl-2-phenylsulfanylcyclopentan-1-one.

Molecular Properties

Compound Nametrans-(2S,4S)-2-[(2S,13S)-13-hydroxy-13-[(2S,5S)-5-[(2S,5S)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]-2-methyltrideca-8,10-diynyl]-4-methyl-2-phenylsulfanylcyclopentan-1-one
PubChem CID134901233
Molecular FormulaC45H68O5S
Molecular Weight721.10 g/mol
Exact Mass720.48
IUPAC Nametrans-(2S,4S)-2-[(2S,13S)-13-hydroxy-13-[(2S,5S)-5-[(2S,5S)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]-2-methyltrideca-8,10-diynyl]-4-methyl-2-phenylsulfanylcyclopentan-1-one
SMILESCCCCCCCCCC[C@@H](O)[C@@H]1CC[C@@H]([C@@H]2CC[C@@H]([C@@H](O)CC#CC#CCCCCC[C@H](C)C[C@]3(Sc4ccccc4)C[C@@H](C)CC3=O)O2)O1
InChIInChI=1S/C45H68O5S/c1-4-5-6-7-8-12-15-21-26-38(46)40-28-30-42(49-40)43-31-29-41(50-43)39(47)27-22-16-13-10-9-11-14-18-23-35(2)33-45(34-36(3)32-44(45)48)51-37-24-19-17-20-25-37/h17,19-20,24-25,35-36,38-43,46-47H,4-9,11-12,14-15,18,21,23,26-34H2,1-3H3/t35-,36-,38+,39-,40-,41-,42-,43-,45-/m0/s1
InChIKeyDQGVMOWDGAJXDJ-SDMIHQPASA-N
XLogP10.24
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.10
LogP ≤ 510.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze trans-(2S,4S)-2-[(2S,13S)-13-hydroxy-13-[(2S,5S)-5-[(2S,5S)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]-2-methyltrideca-8,10-diynyl]-4-methyl-2-phenylsulfanylcyclopentan-1-one with MolForge

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Related Compounds

[(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
1-[5-[5-[(E)-1-hydroxy-13-(5-methyl-2-oxo-3-phenylsulfanyl-tetrahydrofuran-3-yl)tridec-5-en-3-ynyl]tetrahydrofuran-2-yl]tetrahydrofuran-2-yl]undecyl acetate
CID 6381170
[(1R)-1-[(2S,5S)-5-[(2S,5S)-5-[(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 374287
1-[5-[5-[1-Hydroxy-13-(5-methyl-2-oxo-3-phenylsulfanyloxolan-3-yl)tridec-5-en-3-ynyl]oxolan-2-yl]oxolan-2-yl]undecyl acetate
CID 495375
(5S)-3-[(E,13R)-13-hydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridec-7-en-9-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one
CID 9986949
(5S)-3-(benzenesulfinyl)-3-[(13S)-13-hydroxy-13-[(2S,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]tridecyl]-5-methyloxolan-2-one
CID 10032346
(5S)-3-[(13S)-13-hydroxy-13-[(2S,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one
CID 10054992
(5S)-3-[(E,15S)-15-hydroxy-15-[(2S,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]pentadec-9-en-11-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one
CID 10078171
(5S)-3-[(E,15R)-15-hydroxy-15-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]pentadec-9-en-11-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one
CID 10101214
(5S)-3-(benzenesulfinyl)-3-[(13R)-13-hydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]tridecyl]-5-methyloxolan-2-one
CID 10258844
(5S)-3-(benzenesulfinyl)-3-[(15R)-15-hydroxy-15-[(2R,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]pentadecyl]-5-methyloxolan-2-one
CID 10259113
(5S)-3-[(15R)-15-hydroxy-15-[(2R,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]pentadecyl]-5-methyl-3-phenylsulfanyloxolan-2-one
CID 10327171

Frequently Asked Questions

What is the IUPAC name of trans-(2S,4S)-2-[(2S,13S)-13-hydroxy-13-[(2S,5S)-5-[(2S,5S)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]-2-methyltrideca-8,10-diynyl]-4-methyl-2-phenylsulfanylcyclopentan-1-one?
The IUPAC name of trans-(2S,4S)-2-[(2S,13S)-13-hydroxy-13-[(2S,5S)-5-[(2S,5S)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]-2-methyltrideca-8,10-diynyl]-4-methyl-2-phenylsulfanylcyclopentan-1-one (CID 134901233) is trans-(2S,4S)-2-[(2S,13S)-13-hydroxy-13-[(2S,5S)-5-[(2S,5S)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]-2-methyltrideca-8,10-diynyl]-4-methyl-2-phenylsulfanylcyclopentan-1-one.
What is the SMILES notation for trans-(2S,4S)-2-[(2S,13S)-13-hydroxy-13-[(2S,5S)-5-[(2S,5S)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]-2-methyltrideca-8,10-diynyl]-4-methyl-2-phenylsulfanylcyclopentan-1-one?
The canonical SMILES for trans-(2S,4S)-2-[(2S,13S)-13-hydroxy-13-[(2S,5S)-5-[(2S,5S)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]-2-methyltrideca-8,10-diynyl]-4-methyl-2-phenylsulfanylcyclopentan-1-one is CCCCCCCCCC[C@@H](O)[C@@H]1CC[C@@H]([C@@H]2CC[C@@H]([C@@H](O)CC#CC#CCCCCC[C@H](C)C[C@]3(Sc4ccccc4)C[C@@H](C)CC3=O)O2)O1.
What is the InChIKey of trans-(2S,4S)-2-[(2S,13S)-13-hydroxy-13-[(2S,5S)-5-[(2S,5S)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]-2-methyltrideca-8,10-diynyl]-4-methyl-2-phenylsulfanylcyclopentan-1-one?
The InChIKey is DQGVMOWDGAJXDJ-SDMIHQPASA-N. The full InChI is InChI=1S/C45H68O5S/c1-4-5-6-7-8-12-15-21-26-38(46)40-28-30-42(49-40)43-31-29-41(50-43)39(47)27-22-16-13-10-9-11-14-18-23-35(2)33-45(34-36(3)32-44(45)48)51-37-24-19-17-20-25-37/h17,19-20,24-25,35-36,38-43,46-47H,4-9,11-12,14-15,18,21,23,26-34H2,1-3H3/t35-,36-,38+,39-,40-,41-,42-,43-,45-/m0/s1.
What are the key properties of trans-(2S,4S)-2-[(2S,13S)-13-hydroxy-13-[(2S,5S)-5-[(2S,5S)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]-2-methyltrideca-8,10-diynyl]-4-methyl-2-phenylsulfanylcyclopentan-1-one?
trans-(2S,4S)-2-[(2S,13S)-13-hydroxy-13-[(2S,5S)-5-[(2S,5S)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]-2-methyltrideca-8,10-diynyl]-4-methyl-2-phenylsulfanylcyclopentan-1-one has a molecular weight of 721.10 g/mol, XLogP of 10.24, 22 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2S,4S)-2-[(2S,13S)-13-hydroxy-13-[(2S,5S)-5-[(2S,5S)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]-2-methyltrideca-8,10-diynyl]-4-methyl-2-phenylsulfanylcyclopentan-1-one is sourced from PubChem (CID 134901233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).