[(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,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-15,20,25,30,35-pentakis[(4-methylphenyl)sulfonyloxymethyl]-10-(phenylmethoxycarbonylaminomethyl)-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-5-yl]methyl 4-methylbenzenesulfonate

C92H113NO48S6 — CID 10772913

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,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-15,20,25,30,35-pentakis[(4-methylphenyl)sulfonyloxymethyl]-10-(phenylmethoxycarbonylaminomethyl)-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-5-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2O[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]2[C@H](O)[C@H]3O)O[C@@H]9CNC(=O)OCc2ccccc2)O[C@@H]8COS(=O)(=O)c2ccc(C)cc2)O[C@@H]7COS(=O)(=O)c2ccc(C)cc2)O[C@@H]6COS(=O)(=O)c2ccc(C)cc2)O[C@@H]5COS(=O)(=O)c2ccc(C)cc2)O[C@@H]4COS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C92H113NO48S6/c1-44-12-24-51(25-13-44)142(109,110)122-38-58-79-66(96)73(103)87(130-58)138-81-60(40-124-144(113,114)53-28-16-46(3)17-29-53)132-89(75(105)68(81)98)140-83-62(42-126-146(117,118)55-32-20-48(5)21-33-55)134-91(77(107)70(83)100)141-84-63(43-127-147(119,120)56-34-22-49(6)23-35-56)133-90(76(106)69(84)99)139-82-61(41-125-145(115,116)54-30-18-47(4)19-31-54)131-88(74(104)67(82)97)137-80-59(39-123-143(111,112)52-26-14-45(2)15-27-52)129-86(72(102)65(80)95)135-78-57(128-85(136-79)71(101)64(78)94)36-93-92(108)121-37-50-10-8-7-9-11-50/h7-35,57-91,94-107H,36-43H2,1-6H3,(H,93,108)/t57-,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-,85-,86-,87-,88-,89-,90-,91-/m1/s1
InChIKeyHUBGVRLLDJCSLF-ACXPUUNTSA-N
MW2193.28 g/mol
LogP-2.97
Rot. Bonds28

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,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-15,20,25,30,35-pentakis[(4-methylphenyl)sulfonyloxymethyl]-10-(phenylmethoxycarbonylaminomethyl)-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-5-yl]methyl 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,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-15,20,25,30,35-pentakis[(4-methylphenyl)sulfonyloxymethyl]-10-(phenylmethoxycarbonylaminomethyl)-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-5-yl]methyl 4-methylbenzenesulfonate (PubChem CID 10772913) has the molecular formula C92H113NO48S6 and a molecular weight of 2193.28 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,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-15,20,25,30,35-pentakis[(4-methylphenyl)sulfonyloxymethyl]-10-(phenylmethoxycarbonylaminomethyl)-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-5-yl]methyl 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,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-15,20,25,30,35-pentakis[(4-methylphenyl)sulfonyloxymethyl]-10-(phenylmethoxycarbonylaminomethyl)-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-5-yl]methyl 4-methylbenzenesulfonate
PubChem CID10772913
Molecular FormulaC92H113NO48S6
Molecular Weight2193.28 g/mol
Exact Mass2191.48
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,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-15,20,25,30,35-pentakis[(4-methylphenyl)sulfonyloxymethyl]-10-(phenylmethoxycarbonylaminomethyl)-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-5-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2O[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]2[C@H](O)[C@H]3O)O[C@@H]9CNC(=O)OCc2ccccc2)O[C@@H]8COS(=O)(=O)c2ccc(C)cc2)O[C@@H]7COS(=O)(=O)c2ccc(C)cc2)O[C@@H]6COS(=O)(=O)c2ccc(C)cc2)O[C@@H]5COS(=O)(=O)c2ccc(C)cc2)O[C@@H]4COS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C92H113NO48S6/c1-44-12-24-51(25-13-44)142(109,110)122-38-58-79-66(96)73(103)87(130-58)138-81-60(40-124-144(113,114)53-28-16-46(3)17-29-53)132-89(75(105)68(81)98)140-83-62(42-126-146(117,118)55-32-20-48(5)21-33-55)134-91(77(107)70(83)100)141-84-63(43-127-147(119,120)56-34-22-49(6)23-35-56)133-90(76(106)69(84)99)139-82-61(41-125-145(115,116)54-30-18-47(4)19-31-54)131-88(74(104)67(82)97)137-80-59(39-123-143(111,112)52-26-14-45(2)15-27-52)129-86(72(102)65(80)95)135-78-57(128-85(136-79)71(101)64(78)94)36-93-92(108)121-37-50-10-8-7-9-11-50/h7-35,57-91,94-107H,36-43H2,1-6H3,(H,93,108)/t57-,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-,85-,86-,87-,88-,89-,90-,91-/m1/s1
InChIKeyHUBGVRLLDJCSLF-ACXPUUNTSA-N
XLogP-2.97
TPSA710.99 Ų
H-Bond Donors15
H-Bond Acceptors48
Rotatable Bonds28
Heavy Atoms147
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002193.28
LogP ≤ 5-2.97
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1048

Computed Properties (RDKit)

Structural Alerts{'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,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-15,20,25,30,35-pentakis[(4-methylphenyl)sulfonyloxymethyl]-10-(phenylmethoxycarbonylaminomethyl)-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-5-yl]methyl 4-methylbenzenesulfonate with MolForge

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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,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-15,20,25,30,35-pentakis[(4-methylphenyl)sulfonyloxymethyl]-10-(phenylmethoxycarbonylaminomethyl)-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-5-yl]methyl 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,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-15,20,25,30,35-pentakis[(4-methylphenyl)sulfonyloxymethyl]-10-(phenylmethoxycarbonylaminomethyl)-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-5-yl]methyl 4-methylbenzenesulfonate (CID 10772913) 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,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-15,20,25,30,35-pentakis[(4-methylphenyl)sulfonyloxymethyl]-10-(phenylmethoxycarbonylaminomethyl)-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-5-yl]methyl 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,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-15,20,25,30,35-pentakis[(4-methylphenyl)sulfonyloxymethyl]-10-(phenylmethoxycarbonylaminomethyl)-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-5-yl]methyl 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,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-15,20,25,30,35-pentakis[(4-methylphenyl)sulfonyloxymethyl]-10-(phenylmethoxycarbonylaminomethyl)-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-5-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H]2O[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]2[C@H](O)[C@H]3O)O[C@@H]9CNC(=O)OCc2ccccc2)O[C@@H]8COS(=O)(=O)c2ccc(C)cc2)O[C@@H]7COS(=O)(=O)c2ccc(C)cc2)O[C@@H]6COS(=O)(=O)c2ccc(C)cc2)O[C@@H]5COS(=O)(=O)c2ccc(C)cc2)O[C@@H]4COS(=O)(=O)c2ccc(C)cc2)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,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-15,20,25,30,35-pentakis[(4-methylphenyl)sulfonyloxymethyl]-10-(phenylmethoxycarbonylaminomethyl)-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-5-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is HUBGVRLLDJCSLF-ACXPUUNTSA-N. The full InChI is InChI=1S/C92H113NO48S6/c1-44-12-24-51(25-13-44)142(109,110)122-38-58-79-66(96)73(103)87(130-58)138-81-60(40-124-144(113,114)53-28-16-46(3)17-29-53)132-89(75(105)68(81)98)140-83-62(42-126-146(117,118)55-32-20-48(5)21-33-55)134-91(77(107)70(83)100)141-84-63(43-127-147(119,120)56-34-22-49(6)23-35-56)133-90(76(106)69(84)99)139-82-61(41-125-145(115,116)54-30-18-47(4)19-31-54)131-88(74(104)67(82)97)137-80-59(39-123-143(111,112)52-26-14-45(2)15-27-52)129-86(72(102)65(80)95)135-78-57(128-85(136-79)71(101)64(78)94)36-93-92(108)121-37-50-10-8-7-9-11-50/h7-35,57-91,94-107H,36-43H2,1-6H3,(H,93,108)/t57-,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-,85-,86-,87-,88-,89-,90-,91-/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,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-15,20,25,30,35-pentakis[(4-methylphenyl)sulfonyloxymethyl]-10-(phenylmethoxycarbonylaminomethyl)-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-5-yl]methyl 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,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-15,20,25,30,35-pentakis[(4-methylphenyl)sulfonyloxymethyl]-10-(phenylmethoxycarbonylaminomethyl)-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-5-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 2193.28 g/mol, XLogP of -2.97, 28 rotatable bonds, 15 hydrogen bond donors, and 48 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,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-15,20,25,30,35-pentakis[(4-methylphenyl)sulfonyloxymethyl]-10-(phenylmethoxycarbonylaminomethyl)-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-5-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 10772913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).