(5S)-3-[(8S,13R)-8-hydroxy-13-(methoxymethoxy)-13-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one

C45H78O8S — CID 10865635

IUPAC(5S)-3-[(8S,13R)-8-hydroxy-13-(methoxymethoxy)-13-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one
SMILESCCCCCCCCCCCC[C@@H](OCOC)[C@H]1CC[C@H]([C@@H](CCCC[C@@H](O)CCCCCCCC2(Sc3ccccc3)C[C@H](C)OC2=O)OCOC)O1
InChIInChI=1S/C45H78O8S/c1-5-6-7-8-9-10-11-12-15-21-29-40(50-35-48-3)42-31-32-43(53-42)41(51-36-49-4)30-23-22-26-38(46)25-18-14-13-16-24-33-45(34-37(2)52-44(45)47)54-39-27-19-17-20-28-39/h17,19-20,27-28,37-38,40-43,46H,5-16,18,21-26,29-36H2,1-4H3/t37-,38-,40+,41+,42+,43+,45?/m0/s1
InChIKeyNOEWBFDLCBWBOY-HNGOPGQNSA-N
MW779.18 g/mol
LogP11.34
Rot. Bonds34

About (5S)-3-[(8S,13R)-8-hydroxy-13-(methoxymethoxy)-13-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one

(5S)-3-[(8S,13R)-8-hydroxy-13-(methoxymethoxy)-13-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one (PubChem CID 10865635) has the molecular formula C45H78O8S and a molecular weight of 779.18 g/mol. Its IUPAC name is (5S)-3-[(8S,13R)-8-hydroxy-13-(methoxymethoxy)-13-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one.

Molecular Properties

Compound Name(5S)-3-[(8S,13R)-8-hydroxy-13-(methoxymethoxy)-13-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one
PubChem CID10865635
Molecular FormulaC45H78O8S
Molecular Weight779.18 g/mol
Exact Mass778.54
IUPAC Name(5S)-3-[(8S,13R)-8-hydroxy-13-(methoxymethoxy)-13-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one
SMILESCCCCCCCCCCCC[C@@H](OCOC)[C@H]1CC[C@H]([C@@H](CCCC[C@@H](O)CCCCCCCC2(Sc3ccccc3)C[C@H](C)OC2=O)OCOC)O1
InChIInChI=1S/C45H78O8S/c1-5-6-7-8-9-10-11-12-15-21-29-40(50-35-48-3)42-31-32-43(53-42)41(51-36-49-4)30-23-22-26-38(46)25-18-14-13-16-24-33-45(34-37(2)52-44(45)47)54-39-27-19-17-20-28-39/h17,19-20,27-28,37-38,40-43,46H,5-16,18,21-26,29-36H2,1-4H3/t37-,38-,40+,41+,42+,43+,45?/m0/s1
InChIKeyNOEWBFDLCBWBOY-HNGOPGQNSA-N
XLogP11.34
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds34
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.18
LogP ≤ 511.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (5S)-3-[(8S,13R)-8-hydroxy-13-(methoxymethoxy)-13-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
S-phenyl (2S,3R)-11-(1,3-dioxolan-2-yl)-3-hydroxy-2-methylundecanethioate
CID 102351018
methyl (4R)-4-[(5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-(4-methylphenyl)sulfonylbutanoate
CID 134916364
(3R,5S)-3-[(18R,19R)-19-(methoxymethoxy)-18-(oxan-2-yloxy)tritriacont-9-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one
CID 134977546
(5S)-3-[(13R)-13-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]-13-hydroxytridecyl]-3-phenylsulfanyl-5-(trifluoromethyl)oxolan-2-one
CID 71560532
(3R,4R,5R)-4-[(1S)-1,2-dihydroxyethyl]-3-methyl-3-phenylsulfanyl-5-tridecyloxolan-2-one
CID 10527574
methyl (2R)-2-hydroxy-2-[(2S,3S,4R)-4-methyl-2-octyl-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate
CID 10597599
methyl (2R)-2-hydroxy-2-[(2S,3S,4S)-4-methyl-2-octyl-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate
CID 10835308
Actinium;ethyl 2-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-[hydroxy(phenylsulfanyl)methyl]-4-methyloxolan-2-yl]acetate
CID 145810672
Ethyl 2-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methyl-3-(phenylsulfanylmethyl)oxolan-2-yl]acetate
CID 145810676
methyl (2R,4R,5R)-6-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-4-hydroxy-5-methyl-2-phenylsulfanyloxane-2-carboxylate
CID 157239158

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[(8S,13R)-8-hydroxy-13-(methoxymethoxy)-13-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one?
The IUPAC name of (5S)-3-[(8S,13R)-8-hydroxy-13-(methoxymethoxy)-13-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one (CID 10865635) is (5S)-3-[(8S,13R)-8-hydroxy-13-(methoxymethoxy)-13-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one.
What is the SMILES notation for (5S)-3-[(8S,13R)-8-hydroxy-13-(methoxymethoxy)-13-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one?
The canonical SMILES for (5S)-3-[(8S,13R)-8-hydroxy-13-(methoxymethoxy)-13-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one is CCCCCCCCCCCC[C@@H](OCOC)[C@H]1CC[C@H]([C@@H](CCCC[C@@H](O)CCCCCCCC2(Sc3ccccc3)C[C@H](C)OC2=O)OCOC)O1.
What is the InChIKey of (5S)-3-[(8S,13R)-8-hydroxy-13-(methoxymethoxy)-13-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one?
The InChIKey is NOEWBFDLCBWBOY-HNGOPGQNSA-N. The full InChI is InChI=1S/C45H78O8S/c1-5-6-7-8-9-10-11-12-15-21-29-40(50-35-48-3)42-31-32-43(53-42)41(51-36-49-4)30-23-22-26-38(46)25-18-14-13-16-24-33-45(34-37(2)52-44(45)47)54-39-27-19-17-20-28-39/h17,19-20,27-28,37-38,40-43,46H,5-16,18,21-26,29-36H2,1-4H3/t37-,38-,40+,41+,42+,43+,45?/m0/s1.
What are the key properties of (5S)-3-[(8S,13R)-8-hydroxy-13-(methoxymethoxy)-13-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one?
(5S)-3-[(8S,13R)-8-hydroxy-13-(methoxymethoxy)-13-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one has a molecular weight of 779.18 g/mol, XLogP of 11.34, 34 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[(8S,13R)-8-hydroxy-13-(methoxymethoxy)-13-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one is sourced from PubChem (CID 10865635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).