[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40S,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30,35-heptakis[[tert-butyl(dimethyl)silyl]oxymethyl]-36,37,38,39,40,42,43,44,45,46,47,48,49-tridecahydroxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-41-yl] 4-methylbenzenesulfonate

C91H174O37SSi7 — CID 10701770

IUPAC[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40S,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30,35-heptakis[[tert-butyl(dimethyl)silyl]oxymethyl]-36,37,38,39,40,42,43,44,45,46,47,48,49-tridecahydroxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-41-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H]2[C@H]3O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@@H]([C@@H]2O)[C@@H](CO[Si](C)(C)C(C)(C)C)O3)O[C@@H]9CO[Si](C)(C)C(C)(C)C)O[C@@H]8CO[Si](C)(C)C(C)(C)C)O[C@@H]7CO[Si](C)(C)C(C)(C)C)O[C@@H]6CO[Si](C)(C)C(C)(C)C)O[C@@H]5CO[Si](C)(C)C(C)(C)C)O[C@@H]4CO[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C91H174O37SSi7/c1-48-37-39-49(40-38-48)129(105,106)128-77-69(104)76-56(47-113-136(35,36)91(20,21)22)120-84(77)127-75-55(46-112-135(33,34)90(17,18)19)119-82(68(103)62(75)97)125-73-53(44-110-133(29,30)88(11,12)13)117-80(66(101)60(73)95)123-71-51(42-108-131(25,26)86(5,6)7)115-78(64(99)58(71)93)121-70-50(41-107-130(23,24)85(2,3)4)114-79(63(98)57(70)92)122-72-52(43-109-132(27,28)87(8,9)10)116-81(65(100)59(72)94)124-74-54(45-111-134(31,32)89(14,15)16)118-83(126-76)67(102)61(74)96/h37-40,50-84,92-104H,41-47H2,1-36H3/t50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69+,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-/m1/s1
InChIKeyZBGNRNQPZZJTJS-MJKYRYNSSA-N
MW2089.02 g/mol
LogP7.70
Rot. Bonds24

About [(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40S,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30,35-heptakis[[tert-butyl(dimethyl)silyl]oxymethyl]-36,37,38,39,40,42,43,44,45,46,47,48,49-tridecahydroxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-41-yl] 4-methylbenzenesulfonate

[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40S,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30,35-heptakis[[tert-butyl(dimethyl)silyl]oxymethyl]-36,37,38,39,40,42,43,44,45,46,47,48,49-tridecahydroxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-41-yl] 4-methylbenzenesulfonate (PubChem CID 10701770) has the molecular formula C91H174O37SSi7 and a molecular weight of 2089.02 g/mol. Its IUPAC name is [(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40S,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30,35-heptakis[[tert-butyl(dimethyl)silyl]oxymethyl]-36,37,38,39,40,42,43,44,45,46,47,48,49-tridecahydroxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-41-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40S,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30,35-heptakis[[tert-butyl(dimethyl)silyl]oxymethyl]-36,37,38,39,40,42,43,44,45,46,47,48,49-tridecahydroxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-41-yl] 4-methylbenzenesulfonate
PubChem CID10701770
Molecular FormulaC91H174O37SSi7
Molecular Weight2089.02 g/mol
Exact Mass2086.98
IUPAC Name[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40S,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30,35-heptakis[[tert-butyl(dimethyl)silyl]oxymethyl]-36,37,38,39,40,42,43,44,45,46,47,48,49-tridecahydroxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-41-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H]2[C@H]3O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@@H]([C@@H]2O)[C@@H](CO[Si](C)(C)C(C)(C)C)O3)O[C@@H]9CO[Si](C)(C)C(C)(C)C)O[C@@H]8CO[Si](C)(C)C(C)(C)C)O[C@@H]7CO[Si](C)(C)C(C)(C)C)O[C@@H]6CO[Si](C)(C)C(C)(C)C)O[C@@H]5CO[Si](C)(C)C(C)(C)C)O[C@@H]4CO[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C91H174O37SSi7/c1-48-37-39-49(40-38-48)129(105,106)128-77-69(104)76-56(47-113-136(35,36)91(20,21)22)120-84(77)127-75-55(46-112-135(33,34)90(17,18)19)119-82(68(103)62(75)97)125-73-53(44-110-133(29,30)88(11,12)13)117-80(66(101)60(73)95)123-71-51(42-108-131(25,26)86(5,6)7)115-78(64(99)58(71)93)121-70-50(41-107-130(23,24)85(2,3)4)114-79(63(98)57(70)92)122-72-52(43-109-132(27,28)87(8,9)10)116-81(65(100)59(72)94)124-74-54(45-111-134(31,32)89(14,15)16)118-83(126-76)67(102)61(74)96/h37-40,50-84,92-104H,41-47H2,1-36H3/t50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69+,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-/m1/s1
InChIKeyZBGNRNQPZZJTJS-MJKYRYNSSA-N
XLogP7.70
TPSA500.19 Ų
H-Bond Donors13
H-Bond Acceptors37
Rotatable Bonds24
Heavy Atoms136
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002089.02
LogP ≤ 57.70
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40S,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30,35-heptakis[[tert-butyl(dimethyl)silyl]oxymethyl]-36,37,38,39,40,42,43,44,45,46,47,48,49-tridecahydroxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-41-yl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

hexadecapotassium;[(1S,3R,6R,8S,11R,13R,16S,18R,21R,23R,26S,28R,31S,33R)-36,38,40,44-tetrahydroxy-37,39,41,42,43,45,46,47,48,49-decasulfonatooxy-5,10,20,25,35-pentakis(sulfonatooxymethyl)-30-[(2,4,6-trimethylphenyl)sulfonyloxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-15-yl]methyl sulfate
CID 122197243
Mono-6-O-(p-toluenesulfonyl)-beta-cyclodextrin
CID 10866164
Methyl 6-o-tosyl-alpha-d-glucopyranoside
CID 11142582
6-O-tosyl beta-cyclodextrin
CID 15570231
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 21770301
[(3S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 118450151
Monotosylcyclodextrin
CID 129698518
(3,4,5-Trihydroxy-6-methoxyoxan-2-yl)methyl 4-methylbenzenesulfonate
CID 298259
[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 87358313
[(4aR,6S,7S,8R,8aR)-6,7-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-methylbenzenesulfonate
CID 14999912
methyl 6-O-tosyl-d-glucopyranoside
CID 129820273
Methyl 6-o-p-toluenesulfonyl-alpha-d-glucopyranoside
CID 129829753

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40S,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30,35-heptakis[[tert-butyl(dimethyl)silyl]oxymethyl]-36,37,38,39,40,42,43,44,45,46,47,48,49-tridecahydroxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-41-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40S,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30,35-heptakis[[tert-butyl(dimethyl)silyl]oxymethyl]-36,37,38,39,40,42,43,44,45,46,47,48,49-tridecahydroxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-41-yl] 4-methylbenzenesulfonate (CID 10701770) is [(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40S,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30,35-heptakis[[tert-butyl(dimethyl)silyl]oxymethyl]-36,37,38,39,40,42,43,44,45,46,47,48,49-tridecahydroxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-41-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40S,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30,35-heptakis[[tert-butyl(dimethyl)silyl]oxymethyl]-36,37,38,39,40,42,43,44,45,46,47,48,49-tridecahydroxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-41-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40S,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30,35-heptakis[[tert-butyl(dimethyl)silyl]oxymethyl]-36,37,38,39,40,42,43,44,45,46,47,48,49-tridecahydroxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-41-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@H]2[C@H]3O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@@H]([C@@H]2O)[C@@H](CO[Si](C)(C)C(C)(C)C)O3)O[C@@H]9CO[Si](C)(C)C(C)(C)C)O[C@@H]8CO[Si](C)(C)C(C)(C)C)O[C@@H]7CO[Si](C)(C)C(C)(C)C)O[C@@H]6CO[Si](C)(C)C(C)(C)C)O[C@@H]5CO[Si](C)(C)C(C)(C)C)O[C@@H]4CO[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of [(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40S,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30,35-heptakis[[tert-butyl(dimethyl)silyl]oxymethyl]-36,37,38,39,40,42,43,44,45,46,47,48,49-tridecahydroxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-41-yl] 4-methylbenzenesulfonate?
The InChIKey is ZBGNRNQPZZJTJS-MJKYRYNSSA-N. The full InChI is InChI=1S/C91H174O37SSi7/c1-48-37-39-49(40-38-48)129(105,106)128-77-69(104)76-56(47-113-136(35,36)91(20,21)22)120-84(77)127-75-55(46-112-135(33,34)90(17,18)19)119-82(68(103)62(75)97)125-73-53(44-110-133(29,30)88(11,12)13)117-80(66(101)60(73)95)123-71-51(42-108-131(25,26)86(5,6)7)115-78(64(99)58(71)93)121-70-50(41-107-130(23,24)85(2,3)4)114-79(63(98)57(70)92)122-72-52(43-109-132(27,28)87(8,9)10)116-81(65(100)59(72)94)124-74-54(45-111-134(31,32)89(14,15)16)118-83(126-76)67(102)61(74)96/h37-40,50-84,92-104H,41-47H2,1-36H3/t50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69+,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-/m1/s1.
What are the key properties of [(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40S,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30,35-heptakis[[tert-butyl(dimethyl)silyl]oxymethyl]-36,37,38,39,40,42,43,44,45,46,47,48,49-tridecahydroxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-41-yl] 4-methylbenzenesulfonate?
[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40S,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30,35-heptakis[[tert-butyl(dimethyl)silyl]oxymethyl]-36,37,38,39,40,42,43,44,45,46,47,48,49-tridecahydroxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-41-yl] 4-methylbenzenesulfonate has a molecular weight of 2089.02 g/mol, XLogP of 7.70, 24 rotatable bonds, 13 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40S,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30,35-heptakis[[tert-butyl(dimethyl)silyl]oxymethyl]-36,37,38,39,40,42,43,44,45,46,47,48,49-tridecahydroxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-41-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 10701770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).