octasodium;2-[3-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36R,38R,40R,41S,42S,43S,44S,45S,46S,47S,48R,49S,50S,51S,52S,53S,54S,55S,56S)-10,15,20,25,30,35,40-heptakis[[3-(carboxylatomethyl)phenyl]sulfanylmethyl]-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-5-yl]methylsulfanyl]phenyl]acetate

C112H120Na8O48S8 — CID 51346325

IUPACoctasodium;2-[3-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36R,38R,40R,41S,42S,43S,44S,45S,46S,47S,48R,49S,50S,51S,52S,53S,54S,55S,56S)-10,15,20,25,30,35,40-heptakis[[3-(carboxylatomethyl)phenyl]sulfanylmethyl]-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-5-yl]methylsulfanyl]phenyl]acetate
SMILESO=C([O-])Cc1cccc(SC[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]%10[C@@H](O)[C@H](O)[C@H](O[C@@H]2[C@@H](O)[C@@H]3O)O[C@H]%10CSc2cccc(CC(=O)[O-])c2)O[C@H]9CSc2cccc(CC(=O)[O-])c2)O[C@H]8CSc2cccc(CC(=O)[O-])c2)O[C@H]7CSc2cccc(CC(=O)[O-])c2)O[C@H]6CSc2cccc(CC(=O)[O-])c2)O[C@H]5CSc2cccc(CC(=O)[O-])c2)O[C@H]4CSc2cccc(CC(=O)[O-])c2)c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C112H128O48S8.8Na/c113-73(114)33-49-9-1-17-57(25-49)161-41-65-97-81(129)89(137)105(145-65)154-98-66(42-162-58-18-2-10-50(26-58)34-74(115)116)147-107(91(139)83(98)131)156-100-68(44-164-60-20-4-12-52(28-60)36-76(119)120)149-109(93(141)85(100)133)158-102-70(46-166-62-22-6-14-54(30-62)38-78(123)124)151-111(95(143)87(102)135)160-104-72(48-168-64-24-8-16-56(32-64)40-80(127)128)152-112(96(144)88(104)136)159-103-71(47-167-63-23-7-15-55(31-63)39-79(125)126)150-110(94(142)86(103)134)157-101-69(45-165-61-21-5-13-53(29-61)37-77(121)122)148-108(92(140)84(101)132)155-99-67(146-106(153-97)90(138)82(99)130)43-163-59-19-3-11-51(27-59)35-75(117)118;;;;;;;;/h1-32,65-72,81-112,129-144H,33-48H2,(H,113,114)(H,115,116)(H,117,118)(H,119,120)(H,121,122)(H,123,124)(H,125,126)(H,127,128);;;;;;;;/q;8*+1/p-8/t65-,66-,67-,68-,69-,70-,71-,72-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96+,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-;;;;;;;;/m0......../s1
InChIKeyOKJPETYSRROHBD-LNEYYLDMSA-F
MW2674.60 g/mol
LogP-32.64
Rot. Bonds40

About octasodium;2-[3-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36R,38R,40R,41S,42S,43S,44S,45S,46S,47S,48R,49S,50S,51S,52S,53S,54S,55S,56S)-10,15,20,25,30,35,40-heptakis[[3-(carboxylatomethyl)phenyl]sulfanylmethyl]-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-5-yl]methylsulfanyl]phenyl]acetate

octasodium;2-[3-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36R,38R,40R,41S,42S,43S,44S,45S,46S,47S,48R,49S,50S,51S,52S,53S,54S,55S,56S)-10,15,20,25,30,35,40-heptakis[[3-(carboxylatomethyl)phenyl]sulfanylmethyl]-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-5-yl]methylsulfanyl]phenyl]acetate (PubChem CID 51346325) has the molecular formula C112H120Na8O48S8 and a molecular weight of 2674.60 g/mol. Its IUPAC name is octasodium;2-[3-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36R,38R,40R,41S,42S,43S,44S,45S,46S,47S,48R,49S,50S,51S,52S,53S,54S,55S,56S)-10,15,20,25,30,35,40-heptakis[[3-(carboxylatomethyl)phenyl]sulfanylmethyl]-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-5-yl]methylsulfanyl]phenyl]acetate.

Molecular Properties

Compound Nameoctasodium;2-[3-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36R,38R,40R,41S,42S,43S,44S,45S,46S,47S,48R,49S,50S,51S,52S,53S,54S,55S,56S)-10,15,20,25,30,35,40-heptakis[[3-(carboxylatomethyl)phenyl]sulfanylmethyl]-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-5-yl]methylsulfanyl]phenyl]acetate
PubChem CID51346325
Molecular FormulaC112H120Na8O48S8
Molecular Weight2674.60 g/mol
Exact Mass2672.39
IUPAC Nameoctasodium;2-[3-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36R,38R,40R,41S,42S,43S,44S,45S,46S,47S,48R,49S,50S,51S,52S,53S,54S,55S,56S)-10,15,20,25,30,35,40-heptakis[[3-(carboxylatomethyl)phenyl]sulfanylmethyl]-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-5-yl]methylsulfanyl]phenyl]acetate
SMILESO=C([O-])Cc1cccc(SC[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]%10[C@@H](O)[C@H](O)[C@H](O[C@@H]2[C@@H](O)[C@@H]3O)O[C@H]%10CSc2cccc(CC(=O)[O-])c2)O[C@H]9CSc2cccc(CC(=O)[O-])c2)O[C@H]8CSc2cccc(CC(=O)[O-])c2)O[C@H]7CSc2cccc(CC(=O)[O-])c2)O[C@H]6CSc2cccc(CC(=O)[O-])c2)O[C@H]5CSc2cccc(CC(=O)[O-])c2)O[C@H]4CSc2cccc(CC(=O)[O-])c2)c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C112H128O48S8.8Na/c113-73(114)33-49-9-1-17-57(25-49)161-41-65-97-81(129)89(137)105(145-65)154-98-66(42-162-58-18-2-10-50(26-58)34-74(115)116)147-107(91(139)83(98)131)156-100-68(44-164-60-20-4-12-52(28-60)36-76(119)120)149-109(93(141)85(100)133)158-102-70(46-166-62-22-6-14-54(30-62)38-78(123)124)151-111(95(143)87(102)135)160-104-72(48-168-64-24-8-16-56(32-64)40-80(127)128)152-112(96(144)88(104)136)159-103-71(47-167-63-23-7-15-55(31-63)39-79(125)126)150-110(94(142)86(103)134)157-101-69(45-165-61-21-5-13-53(29-61)37-77(121)122)148-108(92(140)84(101)132)155-99-67(146-106(153-97)90(138)82(99)130)43-163-59-19-3-11-51(27-59)35-75(117)118;;;;;;;;/h1-32,65-72,81-112,129-144H,33-48H2,(H,113,114)(H,115,116)(H,117,118)(H,119,120)(H,121,122)(H,123,124)(H,125,126)(H,127,128);;;;;;;;/q;8*+1/p-8/t65-,66-,67-,68-,69-,70-,71-,72-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96+,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-;;;;;;;;/m0......../s1
InChIKeyOKJPETYSRROHBD-LNEYYLDMSA-F
XLogP-32.64
TPSA792.40 Ų
H-Bond Donors16
H-Bond Acceptors56
Rotatable Bonds40
Heavy Atoms176
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002674.60
LogP ≤ 5-32.64
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1056

Analyze octasodium;2-[3-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36R,38R,40R,41S,42S,43S,44S,45S,46S,47S,48R,49S,50S,51S,52S,53S,54S,55S,56S)-10,15,20,25,30,35,40-heptakis[[3-(carboxylatomethyl)phenyl]sulfanylmethyl]-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-5-yl]methylsulfanyl]phenyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of octasodium;2-[3-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36R,38R,40R,41S,42S,43S,44S,45S,46S,47S,48R,49S,50S,51S,52S,53S,54S,55S,56S)-10,15,20,25,30,35,40-heptakis[[3-(carboxylatomethyl)phenyl]sulfanylmethyl]-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-5-yl]methylsulfanyl]phenyl]acetate?
The IUPAC name of octasodium;2-[3-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36R,38R,40R,41S,42S,43S,44S,45S,46S,47S,48R,49S,50S,51S,52S,53S,54S,55S,56S)-10,15,20,25,30,35,40-heptakis[[3-(carboxylatomethyl)phenyl]sulfanylmethyl]-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-5-yl]methylsulfanyl]phenyl]acetate (CID 51346325) is octasodium;2-[3-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36R,38R,40R,41S,42S,43S,44S,45S,46S,47S,48R,49S,50S,51S,52S,53S,54S,55S,56S)-10,15,20,25,30,35,40-heptakis[[3-(carboxylatomethyl)phenyl]sulfanylmethyl]-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-5-yl]methylsulfanyl]phenyl]acetate.
What is the SMILES notation for octasodium;2-[3-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36R,38R,40R,41S,42S,43S,44S,45S,46S,47S,48R,49S,50S,51S,52S,53S,54S,55S,56S)-10,15,20,25,30,35,40-heptakis[[3-(carboxylatomethyl)phenyl]sulfanylmethyl]-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-5-yl]methylsulfanyl]phenyl]acetate?
The canonical SMILES for octasodium;2-[3-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36R,38R,40R,41S,42S,43S,44S,45S,46S,47S,48R,49S,50S,51S,52S,53S,54S,55S,56S)-10,15,20,25,30,35,40-heptakis[[3-(carboxylatomethyl)phenyl]sulfanylmethyl]-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-5-yl]methylsulfanyl]phenyl]acetate is O=C([O-])Cc1cccc(SC[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]%10[C@@H](O)[C@H](O)[C@H](O[C@@H]2[C@@H](O)[C@@H]3O)O[C@H]%10CSc2cccc(CC(=O)[O-])c2)O[C@H]9CSc2cccc(CC(=O)[O-])c2)O[C@H]8CSc2cccc(CC(=O)[O-])c2)O[C@H]7CSc2cccc(CC(=O)[O-])c2)O[C@H]6CSc2cccc(CC(=O)[O-])c2)O[C@H]5CSc2cccc(CC(=O)[O-])c2)O[C@H]4CSc2cccc(CC(=O)[O-])c2)c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of octasodium;2-[3-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36R,38R,40R,41S,42S,43S,44S,45S,46S,47S,48R,49S,50S,51S,52S,53S,54S,55S,56S)-10,15,20,25,30,35,40-heptakis[[3-(carboxylatomethyl)phenyl]sulfanylmethyl]-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-5-yl]methylsulfanyl]phenyl]acetate?
The InChIKey is OKJPETYSRROHBD-LNEYYLDMSA-F. The full InChI is InChI=1S/C112H128O48S8.8Na/c113-73(114)33-49-9-1-17-57(25-49)161-41-65-97-81(129)89(137)105(145-65)154-98-66(42-162-58-18-2-10-50(26-58)34-74(115)116)147-107(91(139)83(98)131)156-100-68(44-164-60-20-4-12-52(28-60)36-76(119)120)149-109(93(141)85(100)133)158-102-70(46-166-62-22-6-14-54(30-62)38-78(123)124)151-111(95(143)87(102)135)160-104-72(48-168-64-24-8-16-56(32-64)40-80(127)128)152-112(96(144)88(104)136)159-103-71(47-167-63-23-7-15-55(31-63)39-79(125)126)150-110(94(142)86(103)134)157-101-69(45-165-61-21-5-13-53(29-61)37-77(121)122)148-108(92(140)84(101)132)155-99-67(146-106(153-97)90(138)82(99)130)43-163-59-19-3-11-51(27-59)35-75(117)118;;;;;;;;/h1-32,65-72,81-112,129-144H,33-48H2,(H,113,114)(H,115,116)(H,117,118)(H,119,120)(H,121,122)(H,123,124)(H,125,126)(H,127,128);;;;;;;;/q;8*+1/p-8/t65-,66-,67-,68-,69-,70-,71-,72-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96+,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-;;;;;;;;/m0......../s1.
What are the key properties of octasodium;2-[3-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36R,38R,40R,41S,42S,43S,44S,45S,46S,47S,48R,49S,50S,51S,52S,53S,54S,55S,56S)-10,15,20,25,30,35,40-heptakis[[3-(carboxylatomethyl)phenyl]sulfanylmethyl]-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-5-yl]methylsulfanyl]phenyl]acetate?
octasodium;2-[3-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36R,38R,40R,41S,42S,43S,44S,45S,46S,47S,48R,49S,50S,51S,52S,53S,54S,55S,56S)-10,15,20,25,30,35,40-heptakis[[3-(carboxylatomethyl)phenyl]sulfanylmethyl]-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-5-yl]methylsulfanyl]phenyl]acetate has a molecular weight of 2674.60 g/mol, XLogP of -32.64, 40 rotatable bonds, 16 hydrogen bond donors, and 56 hydrogen bond acceptors.
Where does this data come from?
All data for octasodium;2-[3-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36R,38R,40R,41S,42S,43S,44S,45S,46S,47S,48R,49S,50S,51S,52S,53S,54S,55S,56S)-10,15,20,25,30,35,40-heptakis[[3-(carboxylatomethyl)phenyl]sulfanylmethyl]-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-5-yl]methylsulfanyl]phenyl]acetate is sourced from PubChem (CID 51346325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).