49,50,51,52,53,54,55,56-octamethoxynonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaene-5,11,17,23,29,35,41,47-octasulfonic acid

C64H64O32S8 — CID 10396779

IUPAC49,50,51,52,53,54,55,56-octamethoxynonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaene-5,11,17,23,29,35,41,47-octasulfonic acid
SMILESCOc1c2cc(S(=O)(=O)O)cc1Cc1cc(S(=O)(=O)O)cc(c1OC)Cc1cc(S(=O)(=O)O)cc(c1OC)Cc1cc(S(=O)(=O)O)cc(c1OC)Cc1cc(S(=O)(=O)O)cc(c1OC)Cc1cc(S(=O)(=O)O)cc(c1OC)Cc1cc(S(=O)(=O)O)cc(c1OC)Cc1cc(S(=O)(=O)O)cc(c1OC)C2
InChIInChI=1S/C64H64O32S8/c1-89-57-33-9-35-19-50(98(68,69)70)21-37(58(35)90-2)11-39-23-52(100(74,75)76)25-41(60(39)92-4)13-43-27-54(102(80,81)82)29-45(62(43)94-6)15-47-31-56(104(86,87)88)32-48(64(47)96-8)16-46-30-55(103(83,84)85)28-44(63(46)95-7)14-42-26-53(101(77,78)79)24-40(61(42)93-5)12-38-22-51(99(71,72)73)20-36(59(38)91-3)10-34(57)18-49(17-33)97(65,66)67/h17-32H,9-16H2,1-8H3,(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)
InChIKeyIWNZLLOVZAFUDP-UHFFFAOYSA-N
MW1601.72 g/mol
LogP6.77
Rot. Bonds16

About 49,50,51,52,53,54,55,56-octamethoxynonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaene-5,11,17,23,29,35,41,47-octasulfonic acid

49,50,51,52,53,54,55,56-octamethoxynonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaene-5,11,17,23,29,35,41,47-octasulfonic acid (PubChem CID 10396779) has the molecular formula C64H64O32S8 and a molecular weight of 1601.72 g/mol. Its IUPAC name is 49,50,51,52,53,54,55,56-octamethoxynonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaene-5,11,17,23,29,35,41,47-octasulfonic acid.

Molecular Properties

Compound Name49,50,51,52,53,54,55,56-octamethoxynonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaene-5,11,17,23,29,35,41,47-octasulfonic acid
PubChem CID10396779
Molecular FormulaC64H64O32S8
Molecular Weight1601.72 g/mol
Exact Mass1600.11
IUPAC Name49,50,51,52,53,54,55,56-octamethoxynonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaene-5,11,17,23,29,35,41,47-octasulfonic acid
SMILESCOc1c2cc(S(=O)(=O)O)cc1Cc1cc(S(=O)(=O)O)cc(c1OC)Cc1cc(S(=O)(=O)O)cc(c1OC)Cc1cc(S(=O)(=O)O)cc(c1OC)Cc1cc(S(=O)(=O)O)cc(c1OC)Cc1cc(S(=O)(=O)O)cc(c1OC)Cc1cc(S(=O)(=O)O)cc(c1OC)Cc1cc(S(=O)(=O)O)cc(c1OC)C2
InChIInChI=1S/C64H64O32S8/c1-89-57-33-9-35-19-50(98(68,69)70)21-37(58(35)90-2)11-39-23-52(100(74,75)76)25-41(60(39)92-4)13-43-27-54(102(80,81)82)29-45(62(43)94-6)15-47-31-56(104(86,87)88)32-48(64(47)96-8)16-46-30-55(103(83,84)85)28-44(63(46)95-7)14-42-26-53(101(77,78)79)24-40(61(42)93-5)12-38-22-51(99(71,72)73)20-36(59(38)91-3)10-34(57)18-49(17-33)97(65,66)67/h17-32H,9-16H2,1-8H3,(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)
InChIKeyIWNZLLOVZAFUDP-UHFFFAOYSA-N
XLogP6.77
TPSA508.80 Ų
H-Bond Donors8
H-Bond Acceptors24
Rotatable Bonds16
Heavy Atoms104
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001601.72
LogP ≤ 56.77
H-Bond Donors ≤ 58
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-octamethoxynonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaene-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-octamethoxynonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaene-5,11,17,23,29,35,41,47-octasulfonic acid?
The IUPAC name of 49,50,51,52,53,54,55,56-octamethoxynonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaene-5,11,17,23,29,35,41,47-octasulfonic acid (CID 10396779) is 49,50,51,52,53,54,55,56-octamethoxynonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaene-5,11,17,23,29,35,41,47-octasulfonic acid.
What is the SMILES notation for 49,50,51,52,53,54,55,56-octamethoxynonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaene-5,11,17,23,29,35,41,47-octasulfonic acid?
The canonical SMILES for 49,50,51,52,53,54,55,56-octamethoxynonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaene-5,11,17,23,29,35,41,47-octasulfonic acid is COc1c2cc(S(=O)(=O)O)cc1Cc1cc(S(=O)(=O)O)cc(c1OC)Cc1cc(S(=O)(=O)O)cc(c1OC)Cc1cc(S(=O)(=O)O)cc(c1OC)Cc1cc(S(=O)(=O)O)cc(c1OC)Cc1cc(S(=O)(=O)O)cc(c1OC)Cc1cc(S(=O)(=O)O)cc(c1OC)Cc1cc(S(=O)(=O)O)cc(c1OC)C2.
What is the InChIKey of 49,50,51,52,53,54,55,56-octamethoxynonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaene-5,11,17,23,29,35,41,47-octasulfonic acid?
The InChIKey is IWNZLLOVZAFUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H64O32S8/c1-89-57-33-9-35-19-50(98(68,69)70)21-37(58(35)90-2)11-39-23-52(100(74,75)76)25-41(60(39)92-4)13-43-27-54(102(80,81)82)29-45(62(43)94-6)15-47-31-56(104(86,87)88)32-48(64(47)96-8)16-46-30-55(103(83,84)85)28-44(63(46)95-7)14-42-26-53(101(77,78)79)24-40(61(42)93-5)12-38-22-51(99(71,72)73)20-36(59(38)91-3)10-34(57)18-49(17-33)97(65,66)67/h17-32H,9-16H2,1-8H3,(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-octamethoxynonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaene-5,11,17,23,29,35,41,47-octasulfonic acid?
49,50,51,52,53,54,55,56-octamethoxynonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaene-5,11,17,23,29,35,41,47-octasulfonic acid has a molecular weight of 1601.72 g/mol, XLogP of 6.77, 16 rotatable bonds, 8 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-octamethoxynonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaene-5,11,17,23,29,35,41,47-octasulfonic acid is sourced from PubChem (CID 10396779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).