22,22-dioxo-14,30-bis(trioxidanylsulfanyl)-22λ6-thia-10,17,27,34-tetrazadodecacyclo[23.14.1.14,8.02,23.03,21.05,39.09,17.011,16.027,35.028,33.036,40.019,41]hentetraconta-1(39),2(23),3(21),4,7,9,11(16),12,14,19(41),25(40),28(33),29,31,34,36-hexadecaene-6,18,20,24,26,38-hexone;6,18,20,22,22,24,35,38-octaoxo-31-(trioxidanylsulfanyl)-22λ6-thia-10,17,27,34-tetrazadodecacyclo[23.14.1.14,8.02,23.03,21.05,39.09,17.011,16.026,34.028,33.036,40.019,41]hentetraconta-1(39),2(23),3(21),4,7,9,11(16),12,14,19(41),25(40),26,28(33),29,31,36-hexadecaene-14-sulfonic acid

C72H20N8O28S6 — CID 161195761

About 22,22-dioxo-14,30-bis(trioxidanylsulfanyl)-22λ6-thia-10,17,27,34-tetrazadodecacyclo[23.14.1.14,8.02,23.03,21.05,39.09,17.011,16.027,35.028,33.036,40.019,41]hentetraconta-1(39),2(23),3(21),4,7,9,11(16),12,14,19(41),25(40),28(33),29,31,34,36-hexadecaene-6,18,20,24,26,38-hexone;6,18,20,22,22,24,35,38-octaoxo-31-(trioxidanylsulfanyl)-22λ6-thia-10,17,27,34-tetrazadodecacyclo[23.14.1.14,8.02,23.03,21.05,39.09,17.011,16.026,34.028,33.036,40.019,41]hentetraconta-1(39),2(23),3(21),4,7,9,11(16),12,14,19(41),25(40),26,28(33),29,31,36-hexadecaene-14-sulfonic acid

22,22-dioxo-14,30-bis(trioxidanylsulfanyl)-22λ6-thia-10,17,27,34-tetrazadodecacyclo[23.14.1.14,8.02,23.03,21.05,39.09,17.011,16.027,35.028,33.036,40.019,41]hentetraconta-1(39),2(23),3(21),4,7,9,11(16),12,14,19(41),25(40),28(33),29,31,34,36-hexadecaene-6,18,20,24,26,38-hexone;6,18,20,22,22,24,35,38-octaoxo-31-(trioxidanylsulfanyl)-22λ6-thia-10,17,27,34-tetrazadodecacyclo[23.14.1.14,8.02,23.03,21.05,39.09,17.011,16.026,34.028,33.036,40.019,41]hentetraconta-1(39),2(23),3(21),4,7,9,11(16),12,14,19(41),25(40),26,28(33),29,31,36-hexadecaene-14-sulfonic acid (PubChem CID 161195761) has the molecular formula C72H20N8O28S6 and a molecular weight of 1637.38 g/mol. Its IUPAC name is 22,22-dioxo-14,30-bis(trioxidanylsulfanyl)-22λ6-thia-10,17,27,34-tetrazadodecacyclo[23.14.1.14,8.02,23.03,21.05,39.09,17.011,16.027,35.028,33.036,40.019,41]hentetraconta-1(39),2(23),3(21),4,7,9,11(16),12,14,19(41),25(40),28(33),29,31,34,36-hexadecaene-6,18,20,24,26,38-hexone;6,18,20,22,22,24,35,38-octaoxo-31-(trioxidanylsulfanyl)-22λ6-thia-10,17,27,34-tetrazadodecacyclo[23.14.1.14,8.02,23.03,21.05,39.09,17.011,16.026,34.028,33.036,40.019,41]hentetraconta-1(39),2(23),3(21),4,7,9,11(16),12,14,19(41),25(40),26,28(33),29,31,36-hexadecaene-14-sulfonic acid.

Molecular Properties

• Compound Name: 22,22-dioxo-14,30-bis(trioxidanylsulfanyl)-22λ6-thia-10,17,27,34-tetrazadodecacyclo[23.14.1.14,8.02,23.03,21.05,39.09,17.011,16.027,35.028,33.036,40.019,41]hentetraconta-1(39),2(23),3(21),4,7,9,11(16),12,14,19(41),25(40),28(33),29,31,34,36-hexadecaene-6,18,20,24,26,38-hexone;6,18,20,22,22,24,35,38-octaoxo-31-(trioxidanylsulfanyl)-22λ6-thia-10,17,27,34-tetrazadodecacyclo[23.14.1.14,8.02,23.03,21.05,39.09,17.011,16.026,34.028,33.036,40.019,41]hentetraconta-1(39),2(23),3(21),4,7,9,11(16),12,14,19(41),25(40),26,28(33),29,31,36-hexadecaene-14-sulfonic acid
• PubChem CID: 161195761
• Molecular Formula: C72H20N8O28S6
• Molecular Weight: 1637.38 g/mol
• Exact Mass: 1635.87
• IUPAC Name: 22,22-dioxo-14,30-bis(trioxidanylsulfanyl)-22λ6-thia-10,17,27,34-tetrazadodecacyclo[23.14.1.14,8.02,23.03,21.05,39.09,17.011,16.027,35.028,33.036,40.019,41]hentetraconta-1(39),2(23),3(21),4,7,9,11(16),12,14,19(41),25(40),28(33),29,31,34,36-hexadecaene-6,18,20,24,26,38-hexone;6,18,20,22,22,24,35,38-octaoxo-31-(trioxidanylsulfanyl)-22λ6-thia-10,17,27,34-tetrazadodecacyclo[23.14.1.14,8.02,23.03,21.05,39.09,17.011,16.026,34.028,33.036,40.019,41]hentetraconta-1(39),2(23),3(21),4,7,9,11(16),12,14,19(41),25(40),26,28(33),29,31,36-hexadecaene-14-sulfonic acid
• SMILES: O=c1c2c3c4c(c(=O)c5c(=O)n6c7cc(SOOO)ccc7nc6c6cc(=O)c(c7c(=O)cc8c(c1c(=O)n1c9cc(SOOO)ccc9nc81)c37)c4c56)S2(=O)=O.O=c1c2c3c4c(c(=O)c5c6c(cc(=O)c(c7c(=O)cc8c(c1c(=O)n1c9cc(S(=O)(=O)O)ccc9nc81)c37)c46)c(=O)n1c3cc(SOOO)ccc3nc51)S2(=O)=O
• InChI: InChI=1S/2C36H10N4O14S3/c41-17-7-11-19-23-21(17)22-18(42)8-12-20-24(22)26-25(23)32(30(44)28(19)36(46)39-16-6-10(57(50,51)52)2-4-14(16)37-33(11)39)56(48,49)31(26)29(43)27(20)34-38-13-3-1-9(55-54-53-47)5-15(13)40(34)35(12)45;41-17-7-11-19-23-21(17)22-18(42)8-12-20-24(22)26-25(23)31(29(43)27(19)35(45)39-15-5-9(55-53-51-47)1-3-13(15)37-33(11)39)57(49,50)32(26)30(44)28(20)36(46)40-16-6-10(56-54-52-48)2-4-14(16)38-34(12)40/h1-8,47H,(H,50,51,52);1-8,47-48H
• InChIKey: UUHXQDYQAHZDQB-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 512.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 38
• Rotatable Bonds: 10
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1637.38
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 22,22-dioxo-14,30-bis(trioxidanylsulfanyl)-22λ6-thia-10,17,27,34-tetrazadodecacyclo[23.14.1.14,8.02,23.03,21.05,39.09,17.011,16.027,35.028,33.036,40.019,41]hentetraconta-1(39),2(23),3(21),4,7,9,11(16),12,14,19(41),25(40),28(33),29,31,34,36-hexadecaene-6,18,20,24,26,38-hexone;6,18,20,22,22,24,35,38-octaoxo-31-(trioxidanylsulfanyl)-22λ6-thia-10,17,27,34-tetrazadodecacyclo[23.14.1.14,8.02,23.03,21.05,39.09,17.011,16.026,34.028,33.036,40.019,41]hentetraconta-1(39),2(23),3(21),4,7,9,11(16),12,14,19(41),25(40),26,28(33),29,31,36-hexadecaene-14-sulfonic acid?

The IUPAC name of 22,22-dioxo-14,30-bis(trioxidanylsulfanyl)-22λ6-thia-10,17,27,34-tetrazadodecacyclo[23.14.1.14,8.02,23.03,21.05,39.09,17.011,16.027,35.028,33.036,40.019,41]hentetraconta-1(39),2(23),3(21),4,7,9,11(16),12,14,19(41),25(40),28(33),29,31,34,36-hexadecaene-6,18,20,24,26,38-hexone;6,18,20,22,22,24,35,38-octaoxo-31-(trioxidanylsulfanyl)-22λ6-thia-10,17,27,34-tetrazadodecacyclo[23.14.1.14,8.02,23.03,21.05,39.09,17.011,16.026,34.028,33.036,40.019,41]hentetraconta-1(39),2(23),3(21),4,7,9,11(16),12,14,19(41),25(40),26,28(33),29,31,36-hexadecaene-14-sulfonic acid (CID 161195761) is 22,22-dioxo-14,30-bis(trioxidanylsulfanyl)-22λ6-thia-10,17,27,34-tetrazadodecacyclo[23.14.1.14,8.02,23.03,21.05,39.09,17.011,16.027,35.028,33.036,40.019,41]hentetraconta-1(39),2(23),3(21),4,7,9,11(16),12,14,19(41),25(40),28(33),29,31,34,36-hexadecaene-6,18,20,24,26,38-hexone;6,18,20,22,22,24,35,38-octaoxo-31-(trioxidanylsulfanyl)-22λ6-thia-10,17,27,34-tetrazadodecacyclo[23.14.1.14,8.02,23.03,21.05,39.09,17.011,16.026,34.028,33.036,40.019,41]hentetraconta-1(39),2(23),3(21),4,7,9,11(16),12,14,19(41),25(40),26,28(33),29,31,36-hexadecaene-14-sulfonic acid.

What is the SMILES notation for 22,22-dioxo-14,30-bis(trioxidanylsulfanyl)-22λ6-thia-10,17,27,34-tetrazadodecacyclo[23.14.1.14,8.02,23.03,21.05,39.09,17.011,16.027,35.028,33.036,40.019,41]hentetraconta-1(39),2(23),3(21),4,7,9,11(16),12,14,19(41),25(40),28(33),29,31,34,36-hexadecaene-6,18,20,24,26,38-hexone;6,18,20,22,22,24,35,38-octaoxo-31-(trioxidanylsulfanyl)-22λ6-thia-10,17,27,34-tetrazadodecacyclo[23.14.1.14,8.02,23.03,21.05,39.09,17.011,16.026,34.028,33.036,40.019,41]hentetraconta-1(39),2(23),3(21),4,7,9,11(16),12,14,19(41),25(40),26,28(33),29,31,36-hexadecaene-14-sulfonic acid?

The canonical SMILES for 22,22-dioxo-14,30-bis(trioxidanylsulfanyl)-22λ6-thia-10,17,27,34-tetrazadodecacyclo[23.14.1.14,8.02,23.03,21.05,39.09,17.011,16.027,35.028,33.036,40.019,41]hentetraconta-1(39),2(23),3(21),4,7,9,11(16),12,14,19(41),25(40),28(33),29,31,34,36-hexadecaene-6,18,20,24,26,38-hexone;6,18,20,22,22,24,35,38-octaoxo-31-(trioxidanylsulfanyl)-22λ6-thia-10,17,27,34-tetrazadodecacyclo[23.14.1.14,8.02,23.03,21.05,39.09,17.011,16.026,34.028,33.036,40.019,41]hentetraconta-1(39),2(23),3(21),4,7,9,11(16),12,14,19(41),25(40),26,28(33),29,31,36-hexadecaene-14-sulfonic acid is O=c1c2c3c4c(c(=O)c5c(=O)n6c7cc(SOOO)ccc7nc6c6cc(=O)c(c7c(=O)cc8c(c1c(=O)n1c9cc(SOOO)ccc9nc81)c37)c4c56)S2(=O)=O.O=c1c2c3c4c(c(=O)c5c6c(cc(=O)c(c7c(=O)cc8c(c1c(=O)n1c9cc(S(=O)(=O)O)ccc9nc81)c37)c46)c(=O)n1c3cc(SOOO)ccc3nc51)S2(=O)=O.

What is the InChIKey of 22,22-dioxo-14,30-bis(trioxidanylsulfanyl)-22λ6-thia-10,17,27,34-tetrazadodecacyclo[23.14.1.14,8.02,23.03,21.05,39.09,17.011,16.027,35.028,33.036,40.019,41]hentetraconta-1(39),2(23),3(21),4,7,9,11(16),12,14,19(41),25(40),28(33),29,31,34,36-hexadecaene-6,18,20,24,26,38-hexone;6,18,20,22,22,24,35,38-octaoxo-31-(trioxidanylsulfanyl)-22λ6-thia-10,17,27,34-tetrazadodecacyclo[23.14.1.14,8.02,23.03,21.05,39.09,17.011,16.026,34.028,33.036,40.019,41]hentetraconta-1(39),2(23),3(21),4,7,9,11(16),12,14,19(41),25(40),26,28(33),29,31,36-hexadecaene-14-sulfonic acid?

The InChIKey is UUHXQDYQAHZDQB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C36H10N4O14S3/c41-17-7-11-19-23-21(17)22-18(42)8-12-20-24(22)26-25(23)32(30(44)28(19)36(46)39-16-6-10(57(50,51)52)2-4-14(16)37-33(11)39)56(48,49)31(26)29(43)27(20)34-38-13-3-1-9(55-54-53-47)5-15(13)40(34)35(12)45;41-17-7-11-19-23-21(17)22-18(42)8-12-20-24(22)26-25(23)31(29(43)27(19)35(45)39-15-5-9(55-53-51-47)1-3-13(15)37-33(11)39)57(49,50)32(26)30(44)28(20)36(46)40-16-6-10(56-54-52-48)2-4-14(16)38-34(12)40/h1-8,47H,(H,50,51,52);1-8,47-48H.

What are the key properties of 22,22-dioxo-14,30-bis(trioxidanylsulfanyl)-22λ6-thia-10,17,27,34-tetrazadodecacyclo[23.14.1.14,8.02,23.03,21.05,39.09,17.011,16.027,35.028,33.036,40.019,41]hentetraconta-1(39),2(23),3(21),4,7,9,11(16),12,14,19(41),25(40),28(33),29,31,34,36-hexadecaene-6,18,20,24,26,38-hexone;6,18,20,22,22,24,35,38-octaoxo-31-(trioxidanylsulfanyl)-22λ6-thia-10,17,27,34-tetrazadodecacyclo[23.14.1.14,8.02,23.03,21.05,39.09,17.011,16.026,34.028,33.036,40.019,41]hentetraconta-1(39),2(23),3(21),4,7,9,11(16),12,14,19(41),25(40),26,28(33),29,31,36-hexadecaene-14-sulfonic acid?

22,22-dioxo-14,30-bis(trioxidanylsulfanyl)-22λ6-thia-10,17,27,34-tetrazadodecacyclo[23.14.1.14,8.02,23.03,21.05,39.09,17.011,16.027,35.028,33.036,40.019,41]hentetraconta-1(39),2(23),3(21),4,7,9,11(16),12,14,19(41),25(40),28(33),29,31,34,36-hexadecaene-6,18,20,24,26,38-hexone;6,18,20,22,22,24,35,38-octaoxo-31-(trioxidanylsulfanyl)-22λ6-thia-10,17,27,34-tetrazadodecacyclo[23.14.1.14,8.02,23.03,21.05,39.09,17.011,16.026,34.028,33.036,40.019,41]hentetraconta-1(39),2(23),3(21),4,7,9,11(16),12,14,19(41),25(40),26,28(33),29,31,36-hexadecaene-14-sulfonic acid has a molecular weight of 1637.38 g/mol, XLogP of 5.94, 10 rotatable bonds, 4 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 22,22-dioxo-14,30-bis(trioxidanylsulfanyl)-22λ6-thia-10,17,27,34-tetrazadodecacyclo[23.14.1.14,8.02,23.03,21.05,39.09,17.011,16.027,35.028,33.036,40.019,41]hentetraconta-1(39),2(23),3(21),4,7,9,11(16),12,14,19(41),25(40),28(33),29,31,34,36-hexadecaene-6,18,20,24,26,38-hexone;6,18,20,22,22,24,35,38-octaoxo-31-(trioxidanylsulfanyl)-22λ6-thia-10,17,27,34-tetrazadodecacyclo[23.14.1.14,8.02,23.03,21.05,39.09,17.011,16.026,34.028,33.036,40.019,41]hentetraconta-1(39),2(23),3(21),4,7,9,11(16),12,14,19(41),25(40),26,28(33),29,31,36-hexadecaene-14-sulfonic acid is sourced from PubChem (CID 161195761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).