18,22,22,26-tetraoxo-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),4,6,8(41),9,11(16),12,14,19,24,28(33),29,31,34,36(40),37-octadecaene-14,30-disulfonic acid;18,22,22,35-tetraoxo-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),4,6,8(41),9,11(16),12,14,19,24,26,28(33),29,31,36(40),37-octadecaene-14-sulfonic acid

C72H28N8O20S6 — CID 159045270

IUPAC18,22,22,26-tetraoxo-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),4,6,8(41),9,11(16),12,14,19,24,28(33),29,31,34,36(40),37-octadecaene-14,30-disulfonic acid;18,22,22,35-tetraoxo-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),4,6,8(41),9,11(16),12,14,19,24,26,28(33),29,31,36(40),37-octadecaene-14-sulfonic acid
SMILESO=c1c2cc3c4c5c(cc6c(=O)n7c8cc(S(=O)(=O)O)ccc8nc7c7ccc(c8ccc(c2c84)c2nc4ccc(S(=O)(=O)O)cc4n12)c5c67)S3(=O)=O.O=c1c2ccc3c4ccc5c6c(cc7c(c8c(cc(c2c38)c2nc3ccc(SOOO)cc3n12)S7(=O)=O)c46)c(=O)n1c2cc(S(=O)(=O)O)ccc2nc51
InChIInChI=1S/2C36H14N4O10S3/c41-35-18-6-4-16-15-3-5-17-27-20(36(42)40-24-10-14(53(46,47)48)2-8-22(24)37-33(17)40)12-26-32(29(15)27)31-25(52(26,44)45)11-19(28(18)30(16)31)34-38-21-7-1-13(51-50-49-43)9-23(21)39(34)35;41-35-19-11-25-31-29-15(3-5-17(27(19)29)33-37-21-7-1-13(52(45,46)47)9-23(21)39(33)35)16-4-6-18-28-20(12-26(51(25,43)44)32(31)30(16)28)36(42)40-24-10-14(53(48,49)50)2-8-22(24)38-34(18)40/h1-12,43H,(H,46,47,48);1-12H,(H,45,46,47)(H,48,49,50)
InChIKeyJWONEFOOBDNJKD-UHFFFAOYSA-N
MW1517.45 g/mol
LogP10.94
Rot. Bonds6

About 18,22,22,26-tetraoxo-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),4,6,8(41),9,11(16),12,14,19,24,28(33),29,31,34,36(40),37-octadecaene-14,30-disulfonic acid;18,22,22,35-tetraoxo-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),4,6,8(41),9,11(16),12,14,19,24,26,28(33),29,31,36(40),37-octadecaene-14-sulfonic acid

18,22,22,26-tetraoxo-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),4,6,8(41),9,11(16),12,14,19,24,28(33),29,31,34,36(40),37-octadecaene-14,30-disulfonic acid;18,22,22,35-tetraoxo-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),4,6,8(41),9,11(16),12,14,19,24,26,28(33),29,31,36(40),37-octadecaene-14-sulfonic acid (PubChem CID 159045270) has the molecular formula C72H28N8O20S6 and a molecular weight of 1517.45 g/mol. Its IUPAC name is 18,22,22,26-tetraoxo-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),4,6,8(41),9,11(16),12,14,19,24,28(33),29,31,34,36(40),37-octadecaene-14,30-disulfonic acid;18,22,22,35-tetraoxo-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),4,6,8(41),9,11(16),12,14,19,24,26,28(33),29,31,36(40),37-octadecaene-14-sulfonic acid.

Molecular Properties

Compound Name18,22,22,26-tetraoxo-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),4,6,8(41),9,11(16),12,14,19,24,28(33),29,31,34,36(40),37-octadecaene-14,30-disulfonic acid;18,22,22,35-tetraoxo-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),4,6,8(41),9,11(16),12,14,19,24,26,28(33),29,31,36(40),37-octadecaene-14-sulfonic acid
PubChem CID159045270
Molecular FormulaC72H28N8O20S6
Molecular Weight1517.45 g/mol
Exact Mass1515.97
IUPAC Name18,22,22,26-tetraoxo-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),4,6,8(41),9,11(16),12,14,19,24,28(33),29,31,34,36(40),37-octadecaene-14,30-disulfonic acid;18,22,22,35-tetraoxo-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),4,6,8(41),9,11(16),12,14,19,24,26,28(33),29,31,36(40),37-octadecaene-14-sulfonic acid
SMILESO=c1c2cc3c4c5c(cc6c(=O)n7c8cc(S(=O)(=O)O)ccc8nc7c7ccc(c8ccc(c2c84)c2nc4ccc(S(=O)(=O)O)cc4n12)c5c67)S3(=O)=O.O=c1c2ccc3c4ccc5c6c(cc7c(c8c(cc(c2c38)c2nc3ccc(SOOO)cc3n12)S7(=O)=O)c46)c(=O)n1c2cc(S(=O)(=O)O)ccc2nc51
InChIInChI=1S/2C36H14N4O10S3/c41-35-18-6-4-16-15-3-5-17-27-20(36(42)40-24-10-14(53(46,47)48)2-8-22(24)37-33(17)40)12-26-32(29(15)27)31-25(52(26,44)45)11-19(28(18)30(16)31)34-38-21-7-1-13(51-50-49-43)9-23(21)39(34)35;41-35-19-11-25-31-29-15(3-5-17(27(19)29)33-37-21-7-1-13(52(45,46)47)9-23(21)39(33)35)16-4-6-18-28-20(12-26(51(25,43)44)32(31)30(16)28)36(42)40-24-10-14(53(48,49)50)2-8-22(24)38-34(18)40/h1-12,43H,(H,46,47,48);1-12H,(H,45,46,47)(H,48,49,50)
InChIKeyJWONEFOOBDNJKD-UHFFFAOYSA-N
XLogP10.94
TPSA407.56 Ų
H-Bond Donors4
H-Bond Acceptors26
Rotatable Bonds6
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001517.45
LogP ≤ 510.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1026

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'}

Analyze 18,22,22,26-tetraoxo-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),4,6,8(41),9,11(16),12,14,19,24,28(33),29,31,34,36(40),37-octadecaene-14,30-disulfonic acid;18,22,22,35-tetraoxo-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),4,6,8(41),9,11(16),12,14,19,24,26,28(33),29,31,36(40),37-octadecaene-14-sulfonic acid with MolForge

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Related Compounds

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
14,30-bis(trioxidanylsulfanyl)-22-oxa-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),4,6,8(41),9,11(16),12,14,19,24,26,28(33),29,31,36(40),37-octadecaene-18,35-dione
CID 21023070
23,23-dioxo-22-oxa-23λ6-thia-10,17,28,35-tetrazadodecacyclo[24.14.1.14,8.02,24.03,21.05,40.010,18.011,16.027,35.029,34.037,41.019,42]dotetraconta-1(40),2(24),3(21),4,6,8(42),11,13,15,17,19,25,27,29,31,33,37(41),38-octadecaene-9,36-dione
CID 58860124
24,33-bis(trioxidanylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15-disulfonic acid
CID 135978106
10,28-difluoro-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-15,33-dione
CID 59348151
3-oxo-2-[3-oxo-5-(trioxidanylsulfanyl)-1,2-dihydroindol-2-yl]-1,2-dihydroindole-5-sulfonic acid
CID 59651291
6,7,20,21-tetramethyl-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,16,18(23),19,21,26(30),27-tridecaene-11,25-dione
CID 146510594
21,21,38,38-tetraoxo-20,39-dioxa-21λ6,38λ6-dithia-8,15,26,33-tetrazatridecacyclo[22.18.1.16,40.02,22.03,19.04,41.05,17.07,15.09,14.026,34.027,32.035,43.037,42]tetratetraconta-1(43),2(22),3(19),4,6(44),7,9,11,13,17,23,27,29,31,33,35,37(42),40-octadecaene-16,25-dione
CID 58616103
22-oxa-10,17,27,34-tetrazadodecacyclo[23.14.1.14,8.02,23.03,21.05,39.010,18.011,16.026,34.028,33.036,40.019,41]hentetraconta-1(39),2(23),3(21),4,6,8(41),11,13,15,17,19,24,26,28,30,32,36(40),37-octadecaene-9,35-dione
CID 89336942
7-cyano-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaene-15,17-dicarboxylic acid
CID 7730284
11,16-dioxo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,18(23),19,21,26(30),27-dodecaene-6,21-disulfonic acid
CID 89297431
3,13,20,30-tetrazadecacyclo[16.16.2.02,13.04,12.06,10.015,35.019,30.021,29.023,27.032,36]hexatriaconta-1(35),2,4(12),5,10,15,17,19,21(29),22,27,32(36),33-tridecaene-14,31-dione
CID 20762340

Frequently Asked Questions

What is the IUPAC name of 18,22,22,26-tetraoxo-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),4,6,8(41),9,11(16),12,14,19,24,28(33),29,31,34,36(40),37-octadecaene-14,30-disulfonic acid;18,22,22,35-tetraoxo-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),4,6,8(41),9,11(16),12,14,19,24,26,28(33),29,31,36(40),37-octadecaene-14-sulfonic acid?
The IUPAC name of 18,22,22,26-tetraoxo-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),4,6,8(41),9,11(16),12,14,19,24,28(33),29,31,34,36(40),37-octadecaene-14,30-disulfonic acid;18,22,22,35-tetraoxo-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),4,6,8(41),9,11(16),12,14,19,24,26,28(33),29,31,36(40),37-octadecaene-14-sulfonic acid (CID 159045270) is 18,22,22,26-tetraoxo-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),4,6,8(41),9,11(16),12,14,19,24,28(33),29,31,34,36(40),37-octadecaene-14,30-disulfonic acid;18,22,22,35-tetraoxo-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),4,6,8(41),9,11(16),12,14,19,24,26,28(33),29,31,36(40),37-octadecaene-14-sulfonic acid.
What is the SMILES notation for 18,22,22,26-tetraoxo-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),4,6,8(41),9,11(16),12,14,19,24,28(33),29,31,34,36(40),37-octadecaene-14,30-disulfonic acid;18,22,22,35-tetraoxo-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),4,6,8(41),9,11(16),12,14,19,24,26,28(33),29,31,36(40),37-octadecaene-14-sulfonic acid?
The canonical SMILES for 18,22,22,26-tetraoxo-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),4,6,8(41),9,11(16),12,14,19,24,28(33),29,31,34,36(40),37-octadecaene-14,30-disulfonic acid;18,22,22,35-tetraoxo-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),4,6,8(41),9,11(16),12,14,19,24,26,28(33),29,31,36(40),37-octadecaene-14-sulfonic acid is O=c1c2cc3c4c5c(cc6c(=O)n7c8cc(S(=O)(=O)O)ccc8nc7c7ccc(c8ccc(c2c84)c2nc4ccc(S(=O)(=O)O)cc4n12)c5c67)S3(=O)=O.O=c1c2ccc3c4ccc5c6c(cc7c(c8c(cc(c2c38)c2nc3ccc(SOOO)cc3n12)S7(=O)=O)c46)c(=O)n1c2cc(S(=O)(=O)O)ccc2nc51.
What is the InChIKey of 18,22,22,26-tetraoxo-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),4,6,8(41),9,11(16),12,14,19,24,28(33),29,31,34,36(40),37-octadecaene-14,30-disulfonic acid;18,22,22,35-tetraoxo-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),4,6,8(41),9,11(16),12,14,19,24,26,28(33),29,31,36(40),37-octadecaene-14-sulfonic acid?
The InChIKey is JWONEFOOBDNJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C36H14N4O10S3/c41-35-18-6-4-16-15-3-5-17-27-20(36(42)40-24-10-14(53(46,47)48)2-8-22(24)37-33(17)40)12-26-32(29(15)27)31-25(52(26,44)45)11-19(28(18)30(16)31)34-38-21-7-1-13(51-50-49-43)9-23(21)39(34)35;41-35-19-11-25-31-29-15(3-5-17(27(19)29)33-37-21-7-1-13(52(45,46)47)9-23(21)39(33)35)16-4-6-18-28-20(12-26(51(25,43)44)32(31)30(16)28)36(42)40-24-10-14(53(48,49)50)2-8-22(24)38-34(18)40/h1-12,43H,(H,46,47,48);1-12H,(H,45,46,47)(H,48,49,50).
What are the key properties of 18,22,22,26-tetraoxo-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),4,6,8(41),9,11(16),12,14,19,24,28(33),29,31,34,36(40),37-octadecaene-14,30-disulfonic acid;18,22,22,35-tetraoxo-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),4,6,8(41),9,11(16),12,14,19,24,26,28(33),29,31,36(40),37-octadecaene-14-sulfonic acid?
18,22,22,26-tetraoxo-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),4,6,8(41),9,11(16),12,14,19,24,28(33),29,31,34,36(40),37-octadecaene-14,30-disulfonic acid;18,22,22,35-tetraoxo-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),4,6,8(41),9,11(16),12,14,19,24,26,28(33),29,31,36(40),37-octadecaene-14-sulfonic acid has a molecular weight of 1517.45 g/mol, XLogP of 10.94, 6 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 18,22,22,26-tetraoxo-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),4,6,8(41),9,11(16),12,14,19,24,28(33),29,31,34,36(40),37-octadecaene-14,30-disulfonic acid;18,22,22,35-tetraoxo-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),4,6,8(41),9,11(16),12,14,19,24,26,28(33),29,31,36(40),37-octadecaene-14-sulfonic acid is sourced from PubChem (CID 159045270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).