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

C51H64K16O85S17 — CID 122197243

IUPAChexadecapotassium;[(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
SMILESCc1cc(C)c(S(=O)(=O)OCC2O[C@@H]3O[C@@H]4C(COS(=O)(=O)[O-])O[C@H](O[C@@H]5C(COS(=O)(=O)[O-])O[C@H](O[C@@H]6C(COS(=O)(=O)[O-])O[C@H](O[C@@H]7C(COS(=O)(=O)[O-])O[C@@H](O[C@@H]8C(COS(=O)(=O)[O-])O[C@H](O[C@@H]9C(COS(=O)(=O)[O-])O[C@H](O[C@H]2C(O)C3OS(=O)(=O)[O-])C(OS(=O)(=O)[O-])C9O)C(OS(=O)(=O)[O-])C8OS(=O)(=O)[O-])C(OS(=O)(=O)[O-])C7OS(=O)(=O)[O-])C(OS(=O)(=O)[O-])C6O)C(OS(=O)(=O)[O-])C5OS(=O)(=O)[O-])C(OS(=O)(=O)[O-])C4O)c(C)c1.[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+]
InChIInChI=1S/C51H80O85S17.16K/c1-13-4-14(2)44(15(3)5-13)137(56,57)106-6-16-27-23(52)34(127-144(76,77)78)45(113-16)121-28-17(7-107-138(58,59)60)115-47(36(24(28)53)129-146(82,83)84)124-31-20(10-110-141(67,68)69)117-49(41(134-151(97,98)99)38(31)131-148(88,89)90)123-30-19(9-109-140(64,65)66)116-48(37(26(30)55)130-147(85,86)87)125-32-21(11-111-142(70,71)72)119-51(43(136-153(103,104)105)39(32)132-149(91,92)93)126-33-22(12-112-143(73,74)75)118-50(42(135-152(100,101)102)40(33)133-150(94,95)96)122-29-18(8-108-139(61,62)63)114-46(120-27)35(25(29)54)128-145(79,80)81;;;;;;;;;;;;;;;;/h4-5,16-43,45-55H,6-12H2,1-3H3,(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)(H,79,80,81)(H,82,83,84)(H,85,86,87)(H,88,89,90)(H,91,92,93)(H,94,95,96)(H,97,98,99)(H,100,101,102)(H,103,104,105);;;;;;;;;;;;;;;;/q;16*+1/p-16/t16?,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?,45-,46-,47-,48-,49-,50-,51+;;;;;;;;;;;;;;;;/m1................/s1
InChIKeyUEWXQHCGNXMDSC-WJHQLHKRSA-A
MW3207.69 g/mol
LogP-69.08
Rot. Bonds42

About 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

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 (PubChem CID 122197243) has the molecular formula C51H64K16O85S17 and a molecular weight of 3207.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namehexadecapotassium;[(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
PubChem CID122197243
Molecular FormulaC51H64K16O85S17
Molecular Weight3207.69 g/mol
Exact Mass3203.01
IUPAC Namehexadecapotassium;[(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
SMILESCc1cc(C)c(S(=O)(=O)OCC2O[C@@H]3O[C@@H]4C(COS(=O)(=O)[O-])O[C@H](O[C@@H]5C(COS(=O)(=O)[O-])O[C@H](O[C@@H]6C(COS(=O)(=O)[O-])O[C@H](O[C@@H]7C(COS(=O)(=O)[O-])O[C@@H](O[C@@H]8C(COS(=O)(=O)[O-])O[C@H](O[C@@H]9C(COS(=O)(=O)[O-])O[C@H](O[C@H]2C(O)C3OS(=O)(=O)[O-])C(OS(=O)(=O)[O-])C9O)C(OS(=O)(=O)[O-])C8OS(=O)(=O)[O-])C(OS(=O)(=O)[O-])C7OS(=O)(=O)[O-])C(OS(=O)(=O)[O-])C6O)C(OS(=O)(=O)[O-])C5OS(=O)(=O)[O-])C(OS(=O)(=O)[O-])C4O)c(C)c1.[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+]
InChIInChI=1S/C51H80O85S17.16K/c1-13-4-14(2)44(15(3)5-13)137(56,57)106-6-16-27-23(52)34(127-144(76,77)78)45(113-16)121-28-17(7-107-138(58,59)60)115-47(36(24(28)53)129-146(82,83)84)124-31-20(10-110-141(67,68)69)117-49(41(134-151(97,98)99)38(31)131-148(88,89)90)123-30-19(9-109-140(64,65)66)116-48(37(26(30)55)130-147(85,86)87)125-32-21(11-111-142(70,71)72)119-51(43(136-153(103,104)105)39(32)132-149(91,92)93)126-33-22(12-112-143(73,74)75)118-50(42(135-152(100,101)102)40(33)133-150(94,95)96)122-29-18(8-108-139(61,62)63)114-46(120-27)35(25(29)54)128-145(79,80)81;;;;;;;;;;;;;;;;/h4-5,16-43,45-55H,6-12H2,1-3H3,(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)(H,79,80,81)(H,82,83,84)(H,85,86,87)(H,88,89,90)(H,91,92,93)(H,94,95,96)(H,97,98,99)(H,100,101,102)(H,103,104,105);;;;;;;;;;;;;;;;/q;16*+1/p-16/t16?,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?,45-,46-,47-,48-,49-,50-,51+;;;;;;;;;;;;;;;;/m1................/s1
InChIKeyUEWXQHCGNXMDSC-WJHQLHKRSA-A
XLogP-69.08
TPSA1316.39 Ų
H-Bond Donors4
H-Bond Acceptors85
Rotatable Bonds42
Heavy Atoms169
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003207.69
LogP ≤ 5-69.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1085

Analyze 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 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C)c(S(=O)(=O)OCC2O[C@@H]3O[C@@H]4C(COS(=O)(=O)[O-])O[C@H](O[C@@H]5C(COS(=O)(=O)[O-])O[C@H](O[C@@H]6C(COS(=O)(=O)[O-])O[C@H](O[C@@H]7C(COS(=O)(=O)[O-])O[C@@H](O[C@@H]8C(COS(=O)(=O)[O-])O[C@H](O[C@@H]9C(COS(=O)(=O)[O-])O[C@H](O[C@H]2C(O)C3OS(=O)(=O)[O-])C(OS(=O)(=O)[O-])C9O)C(OS(=O)(=O)[O-])C8OS(=O)(=O)[O-])C(OS(=O)(=O)[O-])C7OS(=O)(=O)[O-])C(OS(=O)(=O)[O-])C6O)C(OS(=O)(=O)[O-])C5OS(=O)(=O)[O-])C(OS(=O)(=O)[O-])C4O)c(C)c1.[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].
What is the InChIKey of 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?
The InChIKey is UEWXQHCGNXMDSC-WJHQLHKRSA-A. The full InChI is InChI=1S/C51H80O85S17.16K/c1-13-4-14(2)44(15(3)5-13)137(56,57)106-6-16-27-23(52)34(127-144(76,77)78)45(113-16)121-28-17(7-107-138(58,59)60)115-47(36(24(28)53)129-146(82,83)84)124-31-20(10-110-141(67,68)69)117-49(41(134-151(97,98)99)38(31)131-148(88,89)90)123-30-19(9-109-140(64,65)66)116-48(37(26(30)55)130-147(85,86)87)125-32-21(11-111-142(70,71)72)119-51(43(136-153(103,104)105)39(32)132-149(91,92)93)126-33-22(12-112-143(73,74)75)118-50(42(135-152(100,101)102)40(33)133-150(94,95)96)122-29-18(8-108-139(61,62)63)114-46(120-27)35(25(29)54)128-145(79,80)81;;;;;;;;;;;;;;;;/h4-5,16-43,45-55H,6-12H2,1-3H3,(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)(H,79,80,81)(H,82,83,84)(H,85,86,87)(H,88,89,90)(H,91,92,93)(H,94,95,96)(H,97,98,99)(H,100,101,102)(H,103,104,105);;;;;;;;;;;;;;;;/q;16*+1/p-16/t16?,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?,45-,46-,47-,48-,49-,50-,51+;;;;;;;;;;;;;;;;/m1................/s1.
What are the key properties of 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?
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 has a molecular weight of 3207.69 g/mol, XLogP of -69.08, 42 rotatable bonds, 4 hydrogen bond donors, and 85 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 122197243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).