[(1S,6S,11S,16S,21S,26S,31S)-36,37,38,39,40,42,43,44,45,46,47,48,49-tridecahydroxy-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-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

C49H76O37S — CID 134972566

IUPAC[(1S,6S,11S,16S,21S,26S,31S)-36,37,38,39,40,42,43,44,45,46,47,48,49-tridecahydroxy-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-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)OC2C3OC(CO)[C@@H](OC4OC(CO)[C@@H](OC5OC(CO)[C@@H](OC6OC(CO)[C@@H](OC7OC(CO)[C@@H](OC8OC(CO)[C@@H](OC9OC(CO)[C@@H](O3)C(O)C9O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C2O)cc1
InChIInChI=1S/C49H76O37S/c1-13-2-4-14(5-3-13)87(70,71)86-42-34(69)41-21(12-56)78-49(42)85-40-20(11-55)77-47(33(68)27(40)62)83-38-18(9-53)75-45(31(66)25(38)60)81-36-16(7-51)73-43(29(64)23(36)58)79-35-15(6-50)72-44(28(63)22(35)57)80-37-17(8-52)74-46(30(65)24(37)59)82-39-19(10-54)76-48(84-41)32(67)26(39)61/h2-5,15-69H,6-12H2,1H3/t15?,16?,17?,18?,19?,20?,21?,22?,23?,24?,25?,26?,27?,28?,29?,30?,31?,32?,33?,34?,35-,36-,37-,38-,39-,40-,41-,42?,43?,44?,45?,46?,47?,48?,49?/m1/s1
InChIKeyVGZWDYWXWGKKEE-BWVXEJADSA-N
MW1289.18 g/mol
LogP-13.51
Rot. Bonds10

About [(1S,6S,11S,16S,21S,26S,31S)-36,37,38,39,40,42,43,44,45,46,47,48,49-tridecahydroxy-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-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,6S,11S,16S,21S,26S,31S)-36,37,38,39,40,42,43,44,45,46,47,48,49-tridecahydroxy-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-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 134972566) has the molecular formula C49H76O37S and a molecular weight of 1289.18 g/mol. Its IUPAC name is [(1S,6S,11S,16S,21S,26S,31S)-36,37,38,39,40,42,43,44,45,46,47,48,49-tridecahydroxy-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-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,6S,11S,16S,21S,26S,31S)-36,37,38,39,40,42,43,44,45,46,47,48,49-tridecahydroxy-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-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 CID134972566
Molecular FormulaC49H76O37S
Molecular Weight1289.18 g/mol
Exact Mass1288.38
IUPAC Name[(1S,6S,11S,16S,21S,26S,31S)-36,37,38,39,40,42,43,44,45,46,47,48,49-tridecahydroxy-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-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)OC2C3OC(CO)[C@@H](OC4OC(CO)[C@@H](OC5OC(CO)[C@@H](OC6OC(CO)[C@@H](OC7OC(CO)[C@@H](OC8OC(CO)[C@@H](OC9OC(CO)[C@@H](O3)C(O)C9O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C2O)cc1
InChIInChI=1S/C49H76O37S/c1-13-2-4-14(5-3-13)87(70,71)86-42-34(69)41-21(12-56)78-49(42)85-40-20(11-55)77-47(33(68)27(40)62)83-38-18(9-53)75-45(31(66)25(38)60)81-36-16(7-51)73-43(29(64)23(36)58)79-35-15(6-50)72-44(28(63)22(35)57)80-37-17(8-52)74-46(30(65)24(37)59)82-39-19(10-54)76-48(84-41)32(67)26(39)61/h2-5,15-69H,6-12H2,1H3/t15?,16?,17?,18?,19?,20?,21?,22?,23?,24?,25?,26?,27?,28?,29?,30?,31?,32?,33?,34?,35-,36-,37-,38-,39-,40-,41-,42?,43?,44?,45?,46?,47?,48?,49?/m1/s1
InChIKeyVGZWDYWXWGKKEE-BWVXEJADSA-N
XLogP-13.51
TPSA577.19 Ų
H-Bond Donors20
H-Bond Acceptors37
Rotatable Bonds10
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001289.18
LogP ≤ 5-13.51
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

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

Analyze [(1S,6S,11S,16S,21S,26S,31S)-36,37,38,39,40,42,43,44,45,46,47,48,49-tridecahydroxy-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-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

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

Launch Full Analysis

Related Compounds

Hexopyranoside, 6-O-((4-methylphenyl)sulfonyl)-2-hexulofuranosyl, 6-(4-methylbenzenesulfonate)
CID 315970
[(2S,3S,4R,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 90672355
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
[6-Methoxy-3,4-bis-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 359615
[4-(4,4a,8,8a-Tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl)-1,3-dioxan-5-yl] 4-methylbenzenesulfonate
CID 251377
(2,3-Dihydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl) 4-methylbenzenesulfonate
CID 313004
Potassium tris(6-benzylthio-6-deoxy)-beta-cyclodextrin hexadecasulfate
CID 453177
Mono-6-O-(p-toluenesulfonyl)-beta-cyclodextrin
CID 10866164
Methyl 6-o-tosyl-alpha-d-glucopyranoside
CID 11142582
[(1S,2S,3S,4R,5R)-3-hydroxy-2-methyl-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate
CID 14283611
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

Frequently Asked Questions

What is the IUPAC name of [(1S,6S,11S,16S,21S,26S,31S)-36,37,38,39,40,42,43,44,45,46,47,48,49-tridecahydroxy-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-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,6S,11S,16S,21S,26S,31S)-36,37,38,39,40,42,43,44,45,46,47,48,49-tridecahydroxy-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-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 134972566) is [(1S,6S,11S,16S,21S,26S,31S)-36,37,38,39,40,42,43,44,45,46,47,48,49-tridecahydroxy-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-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,6S,11S,16S,21S,26S,31S)-36,37,38,39,40,42,43,44,45,46,47,48,49-tridecahydroxy-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-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,6S,11S,16S,21S,26S,31S)-36,37,38,39,40,42,43,44,45,46,47,48,49-tridecahydroxy-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-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)OC2C3OC(CO)[C@@H](OC4OC(CO)[C@@H](OC5OC(CO)[C@@H](OC6OC(CO)[C@@H](OC7OC(CO)[C@@H](OC8OC(CO)[C@@H](OC9OC(CO)[C@@H](O3)C(O)C9O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C2O)cc1.
What is the InChIKey of [(1S,6S,11S,16S,21S,26S,31S)-36,37,38,39,40,42,43,44,45,46,47,48,49-tridecahydroxy-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-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 VGZWDYWXWGKKEE-BWVXEJADSA-N. The full InChI is InChI=1S/C49H76O37S/c1-13-2-4-14(5-3-13)87(70,71)86-42-34(69)41-21(12-56)78-49(42)85-40-20(11-55)77-47(33(68)27(40)62)83-38-18(9-53)75-45(31(66)25(38)60)81-36-16(7-51)73-43(29(64)23(36)58)79-35-15(6-50)72-44(28(63)22(35)57)80-37-17(8-52)74-46(30(65)24(37)59)82-39-19(10-54)76-48(84-41)32(67)26(39)61/h2-5,15-69H,6-12H2,1H3/t15?,16?,17?,18?,19?,20?,21?,22?,23?,24?,25?,26?,27?,28?,29?,30?,31?,32?,33?,34?,35-,36-,37-,38-,39-,40-,41-,42?,43?,44?,45?,46?,47?,48?,49?/m1/s1.
What are the key properties of [(1S,6S,11S,16S,21S,26S,31S)-36,37,38,39,40,42,43,44,45,46,47,48,49-tridecahydroxy-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-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,6S,11S,16S,21S,26S,31S)-36,37,38,39,40,42,43,44,45,46,47,48,49-tridecahydroxy-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-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 1289.18 g/mol, XLogP of -13.51, 10 rotatable bonds, 20 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6S,11S,16S,21S,26S,31S)-36,37,38,39,40,42,43,44,45,46,47,48,49-tridecahydroxy-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-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 134972566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).