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

C47H80O9S — CID 10605459

IUPAC(3R,5S)-3-[(8R,13R)-8-hydroxy-13-(methoxymethoxy)-13-[(2R,5R)-5-[(2S,5R)-5-[(1R)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one
SMILESCCCCCCCCCC[C@@H](OCOC)[C@H]1CC[C@@H]([C@H]2CC[C@H]([C@@H](CCCC[C@H](O)CCCCCCC[C@@]3(Sc4ccccc4)C[C@H](C)OC3=O)OCOC)O2)O1
InChIInChI=1S/C47H80O9S/c1-5-6-7-8-9-10-13-19-27-40(52-35-50-3)42-29-31-44(55-42)45-32-30-43(56-45)41(53-36-51-4)28-21-20-24-38(48)23-16-12-11-14-22-33-47(34-37(2)54-46(47)49)57-39-25-17-15-18-26-39/h15,17-18,25-26,37-38,40-45,48H,5-14,16,19-24,27-36H2,1-4H3/t37-,38+,40+,41+,42+,43+,44-,45+,47+/m0/s1
InChIKeySQOGVRAIYZSGDZ-JXWOPCMGSA-N
MW821.21 g/mol
LogP11.11
Rot. Bonds33

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

(3R,5S)-3-[(8R,13R)-8-hydroxy-13-(methoxymethoxy)-13-[(2R,5R)-5-[(2S,5R)-5-[(1R)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one (PubChem CID 10605459) has the molecular formula C47H80O9S and a molecular weight of 821.21 g/mol. Its IUPAC name is (3R,5S)-3-[(8R,13R)-8-hydroxy-13-(methoxymethoxy)-13-[(2R,5R)-5-[(2S,5R)-5-[(1R)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one.

Molecular Properties

Compound Name(3R,5S)-3-[(8R,13R)-8-hydroxy-13-(methoxymethoxy)-13-[(2R,5R)-5-[(2S,5R)-5-[(1R)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one
PubChem CID10605459
Molecular FormulaC47H80O9S
Molecular Weight821.21 g/mol
Exact Mass820.55
IUPAC Name(3R,5S)-3-[(8R,13R)-8-hydroxy-13-(methoxymethoxy)-13-[(2R,5R)-5-[(2S,5R)-5-[(1R)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one
SMILESCCCCCCCCCC[C@@H](OCOC)[C@H]1CC[C@@H]([C@H]2CC[C@H]([C@@H](CCCC[C@H](O)CCCCCCC[C@@]3(Sc4ccccc4)C[C@H](C)OC3=O)OCOC)O2)O1
InChIInChI=1S/C47H80O9S/c1-5-6-7-8-9-10-13-19-27-40(52-35-50-3)42-29-31-44(55-42)45-32-30-43(56-45)41(53-36-51-4)28-21-20-24-38(48)23-16-12-11-14-22-33-47(34-37(2)54-46(47)49)57-39-25-17-15-18-26-39/h15,17-18,25-26,37-38,40-45,48H,5-14,16,19-24,27-36H2,1-4H3/t37-,38+,40+,41+,42+,43+,44-,45+,47+/m0/s1
InChIKeySQOGVRAIYZSGDZ-JXWOPCMGSA-N
XLogP11.11
TPSA101.91 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds33
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.21
LogP ≤ 511.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 (3R,5S)-3-[(8R,13R)-8-hydroxy-13-(methoxymethoxy)-13-[(2R,5R)-5-[(2S,5R)-5-[(1R)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-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
S-phenyl (2S,3R)-11-(1,3-dioxolan-2-yl)-3-hydroxy-2-methylundecanethioate
CID 102351018
(3R,5S)-3-[(18R,19R)-19-(methoxymethoxy)-18-(oxan-2-yloxy)tritriacont-9-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one
CID 134977546
(3R,4R,5R)-4-[(1S)-1,2-dihydroxyethyl]-3-methyl-3-phenylsulfanyl-5-tridecyloxolan-2-one
CID 10527574
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-[(3R,4R)-3-[acetyloxy(phenylsulfanyl)methyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxolan-2-yl]acetate;ethyl 2-[(2S,3S,4R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(hydroxymethyl)-4-methyloxolan-2-yl]acetate
CID 159807635
[(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

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-3-[(8R,13R)-8-hydroxy-13-(methoxymethoxy)-13-[(2R,5R)-5-[(2S,5R)-5-[(1R)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one?
The IUPAC name of (3R,5S)-3-[(8R,13R)-8-hydroxy-13-(methoxymethoxy)-13-[(2R,5R)-5-[(2S,5R)-5-[(1R)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one (CID 10605459) is (3R,5S)-3-[(8R,13R)-8-hydroxy-13-(methoxymethoxy)-13-[(2R,5R)-5-[(2S,5R)-5-[(1R)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one.
What is the SMILES notation for (3R,5S)-3-[(8R,13R)-8-hydroxy-13-(methoxymethoxy)-13-[(2R,5R)-5-[(2S,5R)-5-[(1R)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one?
The canonical SMILES for (3R,5S)-3-[(8R,13R)-8-hydroxy-13-(methoxymethoxy)-13-[(2R,5R)-5-[(2S,5R)-5-[(1R)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one is CCCCCCCCCC[C@@H](OCOC)[C@H]1CC[C@@H]([C@H]2CC[C@H]([C@@H](CCCC[C@H](O)CCCCCCC[C@@]3(Sc4ccccc4)C[C@H](C)OC3=O)OCOC)O2)O1.
What is the InChIKey of (3R,5S)-3-[(8R,13R)-8-hydroxy-13-(methoxymethoxy)-13-[(2R,5R)-5-[(2S,5R)-5-[(1R)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one?
The InChIKey is SQOGVRAIYZSGDZ-JXWOPCMGSA-N. The full InChI is InChI=1S/C47H80O9S/c1-5-6-7-8-9-10-13-19-27-40(52-35-50-3)42-29-31-44(55-42)45-32-30-43(56-45)41(53-36-51-4)28-21-20-24-38(48)23-16-12-11-14-22-33-47(34-37(2)54-46(47)49)57-39-25-17-15-18-26-39/h15,17-18,25-26,37-38,40-45,48H,5-14,16,19-24,27-36H2,1-4H3/t37-,38+,40+,41+,42+,43+,44-,45+,47+/m0/s1.
What are the key properties of (3R,5S)-3-[(8R,13R)-8-hydroxy-13-(methoxymethoxy)-13-[(2R,5R)-5-[(2S,5R)-5-[(1R)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one?
(3R,5S)-3-[(8R,13R)-8-hydroxy-13-(methoxymethoxy)-13-[(2R,5R)-5-[(2S,5R)-5-[(1R)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one has a molecular weight of 821.21 g/mol, XLogP of 11.11, 33 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-3-[(8R,13R)-8-hydroxy-13-(methoxymethoxy)-13-[(2R,5R)-5-[(2S,5R)-5-[(1R)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one is sourced from PubChem (CID 10605459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).