(5S)-3-[(13S)-13-[(2R,5R)-5-[(2R,5R)-5-[(1S,5S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]undecyl]oxolan-2-yl]oxolan-2-yl]-13-hydroxytridec-10-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one

C55H96O7SSi2 — CID 11018488

IUPAC(5S)-3-[(13S)-13-[(2R,5R)-5-[(2R,5R)-5-[(1S,5S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]undecyl]oxolan-2-yl]oxolan-2-yl]-13-hydroxytridec-10-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one
SMILESCCCCCC[C@@H](CCC[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@@H](O)CC#CCCCCCCCCCC3(Sc4ccccc4)C[C@H](C)OC3=O)O2)O1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C55H96O7SSi2/c1-13-14-15-25-31-44(61-64(9,10)53(3,4)5)32-30-36-51(62-65(11,12)54(6,7)8)50-40-39-49(60-50)48-38-37-47(59-48)46(56)35-28-22-20-18-16-17-19-21-23-29-41-55(42-43(2)58-52(55)57)63-45-33-26-24-27-34-45/h24,26-27,33-34,43-44,46-51,56H,13-21,23,25,29-32,35-42H2,1-12H3/t43-,44-,46-,47+,48+,49+,50+,51-,55?/m0/s1
InChIKeyWHPMMDAVKOJSED-XOZVREGUSA-N
MW957.60 g/mol
LogP15.13
Rot. Bonds28

About (5S)-3-[(13S)-13-[(2R,5R)-5-[(2R,5R)-5-[(1S,5S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]undecyl]oxolan-2-yl]oxolan-2-yl]-13-hydroxytridec-10-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one

(5S)-3-[(13S)-13-[(2R,5R)-5-[(2R,5R)-5-[(1S,5S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]undecyl]oxolan-2-yl]oxolan-2-yl]-13-hydroxytridec-10-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one (PubChem CID 11018488) has the molecular formula C55H96O7SSi2 and a molecular weight of 957.60 g/mol. Its IUPAC name is (5S)-3-[(13S)-13-[(2R,5R)-5-[(2R,5R)-5-[(1S,5S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]undecyl]oxolan-2-yl]oxolan-2-yl]-13-hydroxytridec-10-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one.

Molecular Properties

Compound Name(5S)-3-[(13S)-13-[(2R,5R)-5-[(2R,5R)-5-[(1S,5S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]undecyl]oxolan-2-yl]oxolan-2-yl]-13-hydroxytridec-10-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one
PubChem CID11018488
Molecular FormulaC55H96O7SSi2
Molecular Weight957.60 g/mol
Exact Mass956.64
IUPAC Name(5S)-3-[(13S)-13-[(2R,5R)-5-[(2R,5R)-5-[(1S,5S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]undecyl]oxolan-2-yl]oxolan-2-yl]-13-hydroxytridec-10-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one
SMILESCCCCCC[C@@H](CCC[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@@H](O)CC#CCCCCCCCCCC3(Sc4ccccc4)C[C@H](C)OC3=O)O2)O1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C55H96O7SSi2/c1-13-14-15-25-31-44(61-64(9,10)53(3,4)5)32-30-36-51(62-65(11,12)54(6,7)8)50-40-39-49(60-50)48-38-37-47(59-48)46(56)35-28-22-20-18-16-17-19-21-23-29-41-55(42-43(2)58-52(55)57)63-45-33-26-24-27-34-45/h24,26-27,33-34,43-44,46-51,56H,13-21,23,25,29-32,35-42H2,1-12H3/t43-,44-,46-,47+,48+,49+,50+,51-,55?/m0/s1
InChIKeyWHPMMDAVKOJSED-XOZVREGUSA-N
XLogP15.13
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds28
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500957.60
LogP ≤ 515.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (5S)-3-[(13S)-13-[(2R,5R)-5-[(2R,5R)-5-[(1S,5S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]undecyl]oxolan-2-yl]oxolan-2-yl]-13-hydroxytridec-10-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one with MolForge

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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
(3R,5R)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-9-iodonon-8-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one
CID 11966383
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
S-phenyl (4S)-4-[(2R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxolan-2-yl]-4-hydroxypentanethioate
CID 138975873
(3S,5S)-3-[[(2R,5R)-5-[(E,8R)-8-[tert-butyl(dimethyl)silyl]oxy-8-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]-2-oxooct-3-enyl]oxolan-2-yl]methyl]-5-methyl-3-phenylsulfanyloxolan-2-one
CID 138977971
(5S)-3-[(E,13R)-13-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]-13-hydroxytridec-4-en-6,11-diynyl]-3-phenylsulfanyl-5-(trifluoromethyl)oxolan-2-one
CID 71560531
(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
[(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

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[(13S)-13-[(2R,5R)-5-[(2R,5R)-5-[(1S,5S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]undecyl]oxolan-2-yl]oxolan-2-yl]-13-hydroxytridec-10-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one?
The IUPAC name of (5S)-3-[(13S)-13-[(2R,5R)-5-[(2R,5R)-5-[(1S,5S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]undecyl]oxolan-2-yl]oxolan-2-yl]-13-hydroxytridec-10-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one (CID 11018488) is (5S)-3-[(13S)-13-[(2R,5R)-5-[(2R,5R)-5-[(1S,5S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]undecyl]oxolan-2-yl]oxolan-2-yl]-13-hydroxytridec-10-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one.
What is the SMILES notation for (5S)-3-[(13S)-13-[(2R,5R)-5-[(2R,5R)-5-[(1S,5S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]undecyl]oxolan-2-yl]oxolan-2-yl]-13-hydroxytridec-10-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one?
The canonical SMILES for (5S)-3-[(13S)-13-[(2R,5R)-5-[(2R,5R)-5-[(1S,5S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]undecyl]oxolan-2-yl]oxolan-2-yl]-13-hydroxytridec-10-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one is CCCCCC[C@@H](CCC[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@@H](O)CC#CCCCCCCCCCC3(Sc4ccccc4)C[C@H](C)OC3=O)O2)O1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (5S)-3-[(13S)-13-[(2R,5R)-5-[(2R,5R)-5-[(1S,5S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]undecyl]oxolan-2-yl]oxolan-2-yl]-13-hydroxytridec-10-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one?
The InChIKey is WHPMMDAVKOJSED-XOZVREGUSA-N. The full InChI is InChI=1S/C55H96O7SSi2/c1-13-14-15-25-31-44(61-64(9,10)53(3,4)5)32-30-36-51(62-65(11,12)54(6,7)8)50-40-39-49(60-50)48-38-37-47(59-48)46(56)35-28-22-20-18-16-17-19-21-23-29-41-55(42-43(2)58-52(55)57)63-45-33-26-24-27-34-45/h24,26-27,33-34,43-44,46-51,56H,13-21,23,25,29-32,35-42H2,1-12H3/t43-,44-,46-,47+,48+,49+,50+,51-,55?/m0/s1.
What are the key properties of (5S)-3-[(13S)-13-[(2R,5R)-5-[(2R,5R)-5-[(1S,5S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]undecyl]oxolan-2-yl]oxolan-2-yl]-13-hydroxytridec-10-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one?
(5S)-3-[(13S)-13-[(2R,5R)-5-[(2R,5R)-5-[(1S,5S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]undecyl]oxolan-2-yl]oxolan-2-yl]-13-hydroxytridec-10-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one has a molecular weight of 957.60 g/mol, XLogP of 15.13, 28 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[(13S)-13-[(2R,5R)-5-[(2R,5R)-5-[(1S,5S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]undecyl]oxolan-2-yl]oxolan-2-yl]-13-hydroxytridec-10-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one is sourced from PubChem (CID 11018488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).