heptasodium;4-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(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-5-yl]methoxy]butane-1-sulfonate

C70H119Na7O56S7 — CID 171699841

About heptasodium;4-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(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-5-yl]methoxy]butane-1-sulfonate

heptasodium;4-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(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-5-yl]methoxy]butane-1-sulfonate (PubChem CID 171699841) has the molecular formula C70H119Na7O56S7 and a molecular weight of 2242.07 g/mol. Its IUPAC name is heptasodium;4-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(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-5-yl]methoxy]butane-1-sulfonate.

Molecular Properties

• Compound Name: heptasodium;4-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(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-5-yl]methoxy]butane-1-sulfonate
• PubChem CID: 171699841
• Molecular Formula: C70H119Na7O56S7
• Molecular Weight: 2242.07 g/mol
• Exact Mass: 2240.38
• IUPAC Name: heptasodium;4-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(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-5-yl]methoxy]butane-1-sulfonate
• SMILES: O=S(=O)([O-])CCCCOCC1OC2OC3C(COCCCCS(=O)(=O)[O-])OC(OC4C(COCCCCS(=O)(=O)[O-])OC(OC5C(COCCCCS(=O)(=O)[O-])OC(OC6C(COCCCCS(=O)(=O)[O-])OC(OC7C(COCCCCS(=O)(=O)[O-])OC(OC8C(COCCCCS(=O)(=O)[O-])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+].[Na+].[Na+]
• InChI: InChI=1S/C70H126O56S7.7Na/c71-43-50(78)64-113-36(29-106-15-1-8-22-127(85,86)87)57(43)120-65-51(79)44(72)59(38(114-65)31-108-17-3-10-24-129(91,92)93)122-67-53(81)46(74)61(40(116-67)33-110-19-5-12-26-131(97,98)99)124-69-55(83)48(76)63(42(118-69)35-112-21-7-14-28-133(103,104)105)126-70-56(84)49(77)62(41(119-70)34-111-20-6-13-27-132(100,101)102)125-68-54(82)47(75)60(39(117-68)32-109-18-4-11-25-130(94,95)96)123-66-52(80)45(73)58(121-64)37(115-66)30-107-16-2-9-23-128(88,89)90;;;;;;;/h36-84H,1-35H2,(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;7*+1/p-7
• InChIKey: PLHKEDFULBPJLK-UHFFFAOYSA-G
• XLogP: -33.75
• TPSA: 877.45 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 56
• Rotatable Bonds: 49
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2242.07
LogP ≤ 5	-33.75
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	56

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of heptasodium;4-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(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-5-yl]methoxy]butane-1-sulfonate?

The IUPAC name of heptasodium;4-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(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-5-yl]methoxy]butane-1-sulfonate (CID 171699841) is heptasodium;4-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(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-5-yl]methoxy]butane-1-sulfonate.

What is the SMILES notation for heptasodium;4-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(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-5-yl]methoxy]butane-1-sulfonate?

The canonical SMILES for heptasodium;4-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(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-5-yl]methoxy]butane-1-sulfonate is O=S(=O)([O-])CCCCOCC1OC2OC3C(COCCCCS(=O)(=O)[O-])OC(OC4C(COCCCCS(=O)(=O)[O-])OC(OC5C(COCCCCS(=O)(=O)[O-])OC(OC6C(COCCCCS(=O)(=O)[O-])OC(OC7C(COCCCCS(=O)(=O)[O-])OC(OC8C(COCCCCS(=O)(=O)[O-])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+].[Na+].[Na+].

What is the InChIKey of heptasodium;4-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(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-5-yl]methoxy]butane-1-sulfonate?

The InChIKey is PLHKEDFULBPJLK-UHFFFAOYSA-G. The full InChI is InChI=1S/C70H126O56S7.7Na/c71-43-50(78)64-113-36(29-106-15-1-8-22-127(85,86)87)57(43)120-65-51(79)44(72)59(38(114-65)31-108-17-3-10-24-129(91,92)93)122-67-53(81)46(74)61(40(116-67)33-110-19-5-12-26-131(97,98)99)124-69-55(83)48(76)63(42(118-69)35-112-21-7-14-28-133(103,104)105)126-70-56(84)49(77)62(41(119-70)34-111-20-6-13-27-132(100,101)102)125-68-54(82)47(75)60(39(117-68)32-109-18-4-11-25-130(94,95)96)123-66-52(80)45(73)58(121-64)37(115-66)30-107-16-2-9-23-128(88,89)90;;;;;;;/h36-84H,1-35H2,(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;7*+1/p-7.

What are the key properties of heptasodium;4-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(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-5-yl]methoxy]butane-1-sulfonate?

heptasodium;4-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(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-5-yl]methoxy]butane-1-sulfonate has a molecular weight of 2242.07 g/mol, XLogP of -33.75, 49 rotatable bonds, 14 hydrogen bond donors, and 56 hydrogen bond acceptors.

Where does this data come from?

All data for heptasodium;4-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(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-5-yl]methoxy]butane-1-sulfonate is sourced from PubChem (CID 171699841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).