pentasodium;4-[[30-ethyl-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-25,35-dimethanidyl-15-(4-sulfobutoxymethyl)-5,10-bis(4-sulfonatobutoxymethyl)-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-20-yl]methoxy]butane-1-sulfonate;bis(2-(2-hydroxyethoxy)ethanesulfinate)

C67H117Na5O52S6-2 — CID 157121536

About pentasodium;4-[[30-ethyl-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-25,35-dimethanidyl-15-(4-sulfobutoxymethyl)-5,10-bis(4-sulfonatobutoxymethyl)-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-20-yl]methoxy]butane-1-sulfonate;bis(2-(2-hydroxyethoxy)ethanesulfinate)

pentasodium;4-[[30-ethyl-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-25,35-dimethanidyl-15-(4-sulfobutoxymethyl)-5,10-bis(4-sulfonatobutoxymethyl)-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-20-yl]methoxy]butane-1-sulfonate;bis(2-(2-hydroxyethoxy)ethanesulfinate) (PubChem CID 157121536) has the molecular formula C67H117Na5O52S6-2 and a molecular weight of 2061.97 g/mol. Its IUPAC name is pentasodium;4-[[30-ethyl-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-25,35-dimethanidyl-15-(4-sulfobutoxymethyl)-5,10-bis(4-sulfonatobutoxymethyl)-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-20-yl]methoxy]butane-1-sulfonate;bis(2-(2-hydroxyethoxy)ethanesulfinate).

Molecular Properties

• Compound Name: pentasodium;4-[[30-ethyl-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-25,35-dimethanidyl-15-(4-sulfobutoxymethyl)-5,10-bis(4-sulfonatobutoxymethyl)-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-20-yl]methoxy]butane-1-sulfonate;bis(2-(2-hydroxyethoxy)ethanesulfinate)
• PubChem CID: 157121536
• Molecular Formula: C67H117Na5O52S6-2
• Molecular Weight: 2061.97 g/mol
• Exact Mass: 2060.43
• IUPAC Name: pentasodium;4-[[30-ethyl-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-25,35-dimethanidyl-15-(4-sulfobutoxymethyl)-5,10-bis(4-sulfonatobutoxymethyl)-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-20-yl]methoxy]butane-1-sulfonate;bis(2-(2-hydroxyethoxy)ethanesulfinate)
• SMILES: O=S([O-])CCOCCO.O=S([O-])CCOCCO.[CH2-]C1OC2OC3C(COCCCCS(=O)(=O)[O-])OC(OC4C(COCCCCS(=O)(=O)O)OC(OC5C(COCCCCS(=O)(=O)[O-])OC(OC6C(COCCCCS(=O)(=O)[O-])OC(OC7C([CH2-])OC(OC8C(CC)OC(OC1C(O)C2O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O.[Na+].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C59H102O44S4.2C4H10O4S.5Na/c1-4-27-48-34(62)41(69)55(92-27)97-46-25(2)91-54(40(68)33(46)61)100-49-28(21-86-13-5-9-17-104(74,75)76)94-57(43(71)36(49)64)102-51-30(23-88-15-7-11-19-106(80,81)82)96-59(45(73)38(51)66)103-52-31(24-89-16-8-12-20-107(83,84)85)95-58(44(72)37(52)65)101-50-29(22-87-14-6-10-18-105(77,78)79)93-56(42(70)35(50)63)98-47-26(3)90-53(99-48)39(67)32(47)60;2*5-1-2-8-3-4-9(6)7;;;;;/h25-73H,2-24H2,1H3,(H,74,75,76)(H,77,78,79)(H,80,81,82)(H,83,84,85);2*5H,1-4H2,(H,6,7);;;;;/q-2;;;5*+1/p-5
• InChIKey: HLDFTHLOWWRIFU-UHFFFAOYSA-I
• XLogP: -27.62
• TPSA: 814.51 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 51
• Rotatable Bonds: 39
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2061.97
LogP ≤ 5	-27.62
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	51

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of pentasodium;4-[[30-ethyl-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-25,35-dimethanidyl-15-(4-sulfobutoxymethyl)-5,10-bis(4-sulfonatobutoxymethyl)-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-20-yl]methoxy]butane-1-sulfonate;bis(2-(2-hydroxyethoxy)ethanesulfinate)?

The IUPAC name of pentasodium;4-[[30-ethyl-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-25,35-dimethanidyl-15-(4-sulfobutoxymethyl)-5,10-bis(4-sulfonatobutoxymethyl)-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-20-yl]methoxy]butane-1-sulfonate;bis(2-(2-hydroxyethoxy)ethanesulfinate) (CID 157121536) is pentasodium;4-[[30-ethyl-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-25,35-dimethanidyl-15-(4-sulfobutoxymethyl)-5,10-bis(4-sulfonatobutoxymethyl)-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-20-yl]methoxy]butane-1-sulfonate;bis(2-(2-hydroxyethoxy)ethanesulfinate).

What is the SMILES notation for pentasodium;4-[[30-ethyl-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-25,35-dimethanidyl-15-(4-sulfobutoxymethyl)-5,10-bis(4-sulfonatobutoxymethyl)-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-20-yl]methoxy]butane-1-sulfonate;bis(2-(2-hydroxyethoxy)ethanesulfinate)?

The canonical SMILES for pentasodium;4-[[30-ethyl-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-25,35-dimethanidyl-15-(4-sulfobutoxymethyl)-5,10-bis(4-sulfonatobutoxymethyl)-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-20-yl]methoxy]butane-1-sulfonate;bis(2-(2-hydroxyethoxy)ethanesulfinate) is O=S([O-])CCOCCO.O=S([O-])CCOCCO.[CH2-]C1OC2OC3C(COCCCCS(=O)(=O)[O-])OC(OC4C(COCCCCS(=O)(=O)O)OC(OC5C(COCCCCS(=O)(=O)[O-])OC(OC6C(COCCCCS(=O)(=O)[O-])OC(OC7C([CH2-])OC(OC8C(CC)OC(OC1C(O)C2O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O.[Na+].[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of pentasodium;4-[[30-ethyl-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-25,35-dimethanidyl-15-(4-sulfobutoxymethyl)-5,10-bis(4-sulfonatobutoxymethyl)-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-20-yl]methoxy]butane-1-sulfonate;bis(2-(2-hydroxyethoxy)ethanesulfinate)?

The InChIKey is HLDFTHLOWWRIFU-UHFFFAOYSA-I. The full InChI is InChI=1S/C59H102O44S4.2C4H10O4S.5Na/c1-4-27-48-34(62)41(69)55(92-27)97-46-25(2)91-54(40(68)33(46)61)100-49-28(21-86-13-5-9-17-104(74,75)76)94-57(43(71)36(49)64)102-51-30(23-88-15-7-11-19-106(80,81)82)96-59(45(73)38(51)66)103-52-31(24-89-16-8-12-20-107(83,84)85)95-58(44(72)37(52)65)101-50-29(22-87-14-6-10-18-105(77,78)79)93-56(42(70)35(50)63)98-47-26(3)90-53(99-48)39(67)32(47)60;2*5-1-2-8-3-4-9(6)7;;;;;/h25-73H,2-24H2,1H3,(H,74,75,76)(H,77,78,79)(H,80,81,82)(H,83,84,85);2*5H,1-4H2,(H,6,7);;;;;/q-2;;;5*+1/p-5.

What are the key properties of pentasodium;4-[[30-ethyl-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-25,35-dimethanidyl-15-(4-sulfobutoxymethyl)-5,10-bis(4-sulfonatobutoxymethyl)-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-20-yl]methoxy]butane-1-sulfonate;bis(2-(2-hydroxyethoxy)ethanesulfinate)?

pentasodium;4-[[30-ethyl-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-25,35-dimethanidyl-15-(4-sulfobutoxymethyl)-5,10-bis(4-sulfonatobutoxymethyl)-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-20-yl]methoxy]butane-1-sulfonate;bis(2-(2-hydroxyethoxy)ethanesulfinate) has a molecular weight of 2061.97 g/mol, XLogP of -27.62, 39 rotatable bonds, 17 hydrogen bond donors, and 51 hydrogen bond acceptors.

Where does this data come from?

All data for pentasodium;4-[[30-ethyl-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-25,35-dimethanidyl-15-(4-sulfobutoxymethyl)-5,10-bis(4-sulfonatobutoxymethyl)-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-20-yl]methoxy]butane-1-sulfonate;bis(2-(2-hydroxyethoxy)ethanesulfinate) is sourced from PubChem (CID 157121536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).