49,50,51,52,53,54,55,56-octahydroxynonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,9,11,15,17,22,24,28,30,34,36,39,41,46-hexadecaene-5,11,17,23,29,35,41,47-octasulfonic acid

C56H64O32S8 — CID 130233864

IUPAC49,50,51,52,53,54,55,56-octahydroxynonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,9,11,15,17,22,24,28,30,34,36,39,41,46-hexadecaene-5,11,17,23,29,35,41,47-octasulfonic acid
SMILESO=S(=O)(O)C1=CC2CC3=CC(S(=O)(=O)O)=CC(CC4=CC(S(=O)(=O)O)=CC(CC5C=C(S(=O)(=O)O)C=C(CC6C=C(S(=O)(=O)O)C=C(CC7C=C(S(=O)(=O)O)C=C(CC8=CC(S(=O)(=O)O)=CC(CC9C=C(S(=O)(=O)O)C=C(CC(=C1)C2O)C9O)C8O)C7O)C6O)C5O)C4O)C3O
InChIInChI=1S/C56H64O32S8/c57-49-25-1-26-10-42(90(68,69)70)12-28(50(26)58)3-30-14-44(92(74,75)76)16-32(52(30)60)5-34-18-46(94(80,81)82)20-36(54(34)62)7-38-22-48(96(86,87)88)24-40(56(38)64)8-39-23-47(95(83,84)85)21-37(55(39)63)6-35-19-45(93(77,78)79)17-33(53(35)61)4-31-15-43(91(71,72)73)13-29(51(31)59)2-27(49)11-41(9-25)89(65,66)67/h9-26,29-30,33-34,39-40,49-64H,1-8H2,(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H,77,78,79)(H,80,81,82)(H,83,84,85)(H,86,87,88)
InChIKeyAHWFPYJXUDWYEU-UHFFFAOYSA-N
MW1505.63 g/mol
LogP0.63
Rot. Bonds8

About 49,50,51,52,53,54,55,56-octahydroxynonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,9,11,15,17,22,24,28,30,34,36,39,41,46-hexadecaene-5,11,17,23,29,35,41,47-octasulfonic acid

49,50,51,52,53,54,55,56-octahydroxynonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,9,11,15,17,22,24,28,30,34,36,39,41,46-hexadecaene-5,11,17,23,29,35,41,47-octasulfonic acid (PubChem CID 130233864) has the molecular formula C56H64O32S8 and a molecular weight of 1505.63 g/mol. Its IUPAC name is 49,50,51,52,53,54,55,56-octahydroxynonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,9,11,15,17,22,24,28,30,34,36,39,41,46-hexadecaene-5,11,17,23,29,35,41,47-octasulfonic acid.

Molecular Properties

Compound Name49,50,51,52,53,54,55,56-octahydroxynonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,9,11,15,17,22,24,28,30,34,36,39,41,46-hexadecaene-5,11,17,23,29,35,41,47-octasulfonic acid
PubChem CID130233864
Molecular FormulaC56H64O32S8
Molecular Weight1505.63 g/mol
Exact Mass1504.11
IUPAC Name49,50,51,52,53,54,55,56-octahydroxynonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,9,11,15,17,22,24,28,30,34,36,39,41,46-hexadecaene-5,11,17,23,29,35,41,47-octasulfonic acid
SMILESO=S(=O)(O)C1=CC2CC3=CC(S(=O)(=O)O)=CC(CC4=CC(S(=O)(=O)O)=CC(CC5C=C(S(=O)(=O)O)C=C(CC6C=C(S(=O)(=O)O)C=C(CC7C=C(S(=O)(=O)O)C=C(CC8=CC(S(=O)(=O)O)=CC(CC9C=C(S(=O)(=O)O)C=C(CC(=C1)C2O)C9O)C8O)C7O)C6O)C5O)C4O)C3O
InChIInChI=1S/C56H64O32S8/c57-49-25-1-26-10-42(90(68,69)70)12-28(50(26)58)3-30-14-44(92(74,75)76)16-32(52(30)60)5-34-18-46(94(80,81)82)20-36(54(34)62)7-38-22-48(96(86,87)88)24-40(56(38)64)8-39-23-47(95(83,84)85)21-37(55(39)63)6-35-19-45(93(77,78)79)17-33(53(35)61)4-31-15-43(91(71,72)73)13-29(51(31)59)2-27(49)11-41(9-25)89(65,66)67/h9-26,29-30,33-34,39-40,49-64H,1-8H2,(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H,77,78,79)(H,80,81,82)(H,83,84,85)(H,86,87,88)
InChIKeyAHWFPYJXUDWYEU-UHFFFAOYSA-N
XLogP0.63
TPSA596.80 Ų
H-Bond Donors16
H-Bond Acceptors24
Rotatable Bonds8
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001505.63
LogP ≤ 50.63
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze 49,50,51,52,53,54,55,56-octahydroxynonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,9,11,15,17,22,24,28,30,34,36,39,41,46-hexadecaene-5,11,17,23,29,35,41,47-octasulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 49,50,51,52,53,54,55,56-octahydroxynonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,9,11,15,17,22,24,28,30,34,36,39,41,46-hexadecaene-5,11,17,23,29,35,41,47-octasulfonic acid?
The IUPAC name of 49,50,51,52,53,54,55,56-octahydroxynonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,9,11,15,17,22,24,28,30,34,36,39,41,46-hexadecaene-5,11,17,23,29,35,41,47-octasulfonic acid (CID 130233864) is 49,50,51,52,53,54,55,56-octahydroxynonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,9,11,15,17,22,24,28,30,34,36,39,41,46-hexadecaene-5,11,17,23,29,35,41,47-octasulfonic acid.
What is the SMILES notation for 49,50,51,52,53,54,55,56-octahydroxynonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,9,11,15,17,22,24,28,30,34,36,39,41,46-hexadecaene-5,11,17,23,29,35,41,47-octasulfonic acid?
The canonical SMILES for 49,50,51,52,53,54,55,56-octahydroxynonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,9,11,15,17,22,24,28,30,34,36,39,41,46-hexadecaene-5,11,17,23,29,35,41,47-octasulfonic acid is O=S(=O)(O)C1=CC2CC3=CC(S(=O)(=O)O)=CC(CC4=CC(S(=O)(=O)O)=CC(CC5C=C(S(=O)(=O)O)C=C(CC6C=C(S(=O)(=O)O)C=C(CC7C=C(S(=O)(=O)O)C=C(CC8=CC(S(=O)(=O)O)=CC(CC9C=C(S(=O)(=O)O)C=C(CC(=C1)C2O)C9O)C8O)C7O)C6O)C5O)C4O)C3O.
What is the InChIKey of 49,50,51,52,53,54,55,56-octahydroxynonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,9,11,15,17,22,24,28,30,34,36,39,41,46-hexadecaene-5,11,17,23,29,35,41,47-octasulfonic acid?
The InChIKey is AHWFPYJXUDWYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H64O32S8/c57-49-25-1-26-10-42(90(68,69)70)12-28(50(26)58)3-30-14-44(92(74,75)76)16-32(52(30)60)5-34-18-46(94(80,81)82)20-36(54(34)62)7-38-22-48(96(86,87)88)24-40(56(38)64)8-39-23-47(95(83,84)85)21-37(55(39)63)6-35-19-45(93(77,78)79)17-33(53(35)61)4-31-15-43(91(71,72)73)13-29(51(31)59)2-27(49)11-41(9-25)89(65,66)67/h9-26,29-30,33-34,39-40,49-64H,1-8H2,(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H,77,78,79)(H,80,81,82)(H,83,84,85)(H,86,87,88).
What are the key properties of 49,50,51,52,53,54,55,56-octahydroxynonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,9,11,15,17,22,24,28,30,34,36,39,41,46-hexadecaene-5,11,17,23,29,35,41,47-octasulfonic acid?
49,50,51,52,53,54,55,56-octahydroxynonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,9,11,15,17,22,24,28,30,34,36,39,41,46-hexadecaene-5,11,17,23,29,35,41,47-octasulfonic acid has a molecular weight of 1505.63 g/mol, XLogP of 0.63, 8 rotatable bonds, 16 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 49,50,51,52,53,54,55,56-octahydroxynonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,9,11,15,17,22,24,28,30,34,36,39,41,46-hexadecaene-5,11,17,23,29,35,41,47-octasulfonic acid is sourced from PubChem (CID 130233864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).