25-methoxy-22,22-dioxo-22λ6,31-dithia-3,4,6,23,26-pentazahexacyclo[22.3.1.12,5.19,13.117,21.04,8]hentriaconta-1(28),2,5,7,9,11,13(30),17(29),18,20,24,26-dodecaen-16-one;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,24,25,28-hexazahexacyclo[20.5.2.12,6.19,13.117,21.025,29]dotriaconta-1(28),2(32),3,5,9,11,13(31),17(30),18,20,22(29),23,26-tridecaen-14-one;18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,26-hexazahexacyclo[20.6.2.12,5.110,14.117,21.025,29]tritriaconta-1(29),2(33),3,10(32),11,13,17,19,21(31),22(30),23,25,27-tridecaen-9-one;18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,26,28,29-octazahexacyclo[20.5.2.12,5.110,14.117,21.025,28]dotriaconta-1(27),2(32),3,10(31),11,13,17,19,21(30),22(29),23,25-dodecaen-9-one;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,26-pentazahexacyclo[20.5.2.12,6.19,13.117,21.025,29]dotriaconta-1(28),2(32),3,5,9,11,13(31),17(30),18,20,22,25(29),26-tridecaen-14-one

C129H102N30O20S6 — CID 159614631

IUPAC25-methoxy-22,22-dioxo-22λ6,31-dithia-3,4,6,23,26-pentazahexacyclo[22.3.1.12,5.19,13.117,21.04,8]hentriaconta-1(28),2,5,7,9,11,13(30),17(29),18,20,24,26-dodecaen-16-one;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,24,25,28-hexazahexacyclo[20.5.2.12,6.19,13.117,21.025,29]dotriaconta-1(28),2(32),3,5,9,11,13(31),17(30),18,20,22(29),23,26-tridecaen-14-one;18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,26-hexazahexacyclo[20.6.2.12,5.110,14.117,21.025,29]tritriaconta-1(29),2(33),3,10(32),11,13,17,19,21(31),22(30),23,25,27-tridecaen-9-one;18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,26,28,29-octazahexacyclo[20.5.2.12,5.110,14.117,21.025,28]dotriaconta-1(27),2(32),3,10(31),11,13,17,19,21(30),22(29),23,25-dodecaen-9-one;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,26-pentazahexacyclo[20.5.2.12,6.19,13.117,21.025,29]dotriaconta-1(28),2(32),3,5,9,11,13(31),17(30),18,20,22,25(29),26-tridecaen-14-one
SMILESCOc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)CCc1cccc(c1)-c1cnc3sc-2nn13.COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCCn1cc(cn1)-c1ccnc3ccc-2cc13.COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCCn1cc(cn1)-c1cnc3ccc-2nn13.COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cccc(c1)-c1cnn3ccc-2nc13.COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cncc(c1)C1=CCc3ncc-2cc31
InChIInChI=1S/C27H22N6O4S.C27H21N5O4S.C26H20N6O4S.C25H19N5O4S2.C24H20N8O4S/c1-37-27-25-13-19(14-30-27)17-5-6-24-23(12-17)22(7-8-28-24)20-15-31-33(16-20)10-9-29-26(34)18-3-2-4-21(11-18)38(35,36)32-25;1-36-27-25-10-19(15-31-27)18-9-23-22(5-6-24(23)29-14-18)20-7-16(11-28-13-20)12-30-26(33)17-3-2-4-21(8-17)37(34,35)32-25;1-36-26-23-12-19(14-28-26)22-8-9-32-24(30-22)21(15-29-32)17-5-2-4-16(10-17)13-27-25(33)18-6-3-7-20(11-18)37(34,35)31-23;1-34-23-20-12-18(13-26-23)24-28-30-21(14-27-25(30)35-24)16-5-2-4-15(10-16)8-9-22(31)17-6-3-7-19(11-17)36(32,33)29-20;1-36-24-20-10-16(11-27-24)19-5-6-22-26-13-21(32(22)29-19)17-12-28-31(14-17)8-7-25-23(33)15-3-2-4-18(9-15)37(34,35)30-20/h2-8,11-16,32H,9-10H2,1H3,(H,29,34);2-5,7-11,13-15,32H,6,12H2,1H3,(H,30,33);2-12,14-15,31H,13H2,1H3,(H,27,33);2-7,10-14,29H,8-9H2,1H3;2-6,9-14,30H,7-8H2,1H3,(H,25,33)
InChIKeyMNDBENHFSLTNHK-UHFFFAOYSA-N
MW2584.83 g/mol
LogP17.47
Rot. Bonds5

About 25-methoxy-22,22-dioxo-22λ6,31-dithia-3,4,6,23,26-pentazahexacyclo[22.3.1.12,5.19,13.117,21.04,8]hentriaconta-1(28),2,5,7,9,11,13(30),17(29),18,20,24,26-dodecaen-16-one;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,24,25,28-hexazahexacyclo[20.5.2.12,6.19,13.117,21.025,29]dotriaconta-1(28),2(32),3,5,9,11,13(31),17(30),18,20,22(29),23,26-tridecaen-14-one;18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,26-hexazahexacyclo[20.6.2.12,5.110,14.117,21.025,29]tritriaconta-1(29),2(33),3,10(32),11,13,17,19,21(31),22(30),23,25,27-tridecaen-9-one;18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,26,28,29-octazahexacyclo[20.5.2.12,5.110,14.117,21.025,28]dotriaconta-1(27),2(32),3,10(31),11,13,17,19,21(30),22(29),23,25-dodecaen-9-one;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,26-pentazahexacyclo[20.5.2.12,6.19,13.117,21.025,29]dotriaconta-1(28),2(32),3,5,9,11,13(31),17(30),18,20,22,25(29),26-tridecaen-14-one

25-methoxy-22,22-dioxo-22λ6,31-dithia-3,4,6,23,26-pentazahexacyclo[22.3.1.12,5.19,13.117,21.04,8]hentriaconta-1(28),2,5,7,9,11,13(30),17(29),18,20,24,26-dodecaen-16-one;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,24,25,28-hexazahexacyclo[20.5.2.12,6.19,13.117,21.025,29]dotriaconta-1(28),2(32),3,5,9,11,13(31),17(30),18,20,22(29),23,26-tridecaen-14-one;18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,26-hexazahexacyclo[20.6.2.12,5.110,14.117,21.025,29]tritriaconta-1(29),2(33),3,10(32),11,13,17,19,21(31),22(30),23,25,27-tridecaen-9-one;18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,26,28,29-octazahexacyclo[20.5.2.12,5.110,14.117,21.025,28]dotriaconta-1(27),2(32),3,10(31),11,13,17,19,21(30),22(29),23,25-dodecaen-9-one;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,26-pentazahexacyclo[20.5.2.12,6.19,13.117,21.025,29]dotriaconta-1(28),2(32),3,5,9,11,13(31),17(30),18,20,22,25(29),26-tridecaen-14-one (PubChem CID 159614631) has the molecular formula C129H102N30O20S6 and a molecular weight of 2584.83 g/mol. Its IUPAC name is 25-methoxy-22,22-dioxo-22λ6,31-dithia-3,4,6,23,26-pentazahexacyclo[22.3.1.12,5.19,13.117,21.04,8]hentriaconta-1(28),2,5,7,9,11,13(30),17(29),18,20,24,26-dodecaen-16-one;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,24,25,28-hexazahexacyclo[20.5.2.12,6.19,13.117,21.025,29]dotriaconta-1(28),2(32),3,5,9,11,13(31),17(30),18,20,22(29),23,26-tridecaen-14-one;18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,26-hexazahexacyclo[20.6.2.12,5.110,14.117,21.025,29]tritriaconta-1(29),2(33),3,10(32),11,13,17,19,21(31),22(30),23,25,27-tridecaen-9-one;18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,26,28,29-octazahexacyclo[20.5.2.12,5.110,14.117,21.025,28]dotriaconta-1(27),2(32),3,10(31),11,13,17,19,21(30),22(29),23,25-dodecaen-9-one;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,26-pentazahexacyclo[20.5.2.12,6.19,13.117,21.025,29]dotriaconta-1(28),2(32),3,5,9,11,13(31),17(30),18,20,22,25(29),26-tridecaen-14-one.

Molecular Properties

Compound Name25-methoxy-22,22-dioxo-22λ6,31-dithia-3,4,6,23,26-pentazahexacyclo[22.3.1.12,5.19,13.117,21.04,8]hentriaconta-1(28),2,5,7,9,11,13(30),17(29),18,20,24,26-dodecaen-16-one;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,24,25,28-hexazahexacyclo[20.5.2.12,6.19,13.117,21.025,29]dotriaconta-1(28),2(32),3,5,9,11,13(31),17(30),18,20,22(29),23,26-tridecaen-14-one;18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,26-hexazahexacyclo[20.6.2.12,5.110,14.117,21.025,29]tritriaconta-1(29),2(33),3,10(32),11,13,17,19,21(31),22(30),23,25,27-tridecaen-9-one;18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,26,28,29-octazahexacyclo[20.5.2.12,5.110,14.117,21.025,28]dotriaconta-1(27),2(32),3,10(31),11,13,17,19,21(30),22(29),23,25-dodecaen-9-one;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,26-pentazahexacyclo[20.5.2.12,6.19,13.117,21.025,29]dotriaconta-1(28),2(32),3,5,9,11,13(31),17(30),18,20,22,25(29),26-tridecaen-14-one
PubChem CID159614631
Molecular FormulaC129H102N30O20S6
Molecular Weight2584.83 g/mol
Exact Mass2582.62
IUPAC Name25-methoxy-22,22-dioxo-22λ6,31-dithia-3,4,6,23,26-pentazahexacyclo[22.3.1.12,5.19,13.117,21.04,8]hentriaconta-1(28),2,5,7,9,11,13(30),17(29),18,20,24,26-dodecaen-16-one;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,24,25,28-hexazahexacyclo[20.5.2.12,6.19,13.117,21.025,29]dotriaconta-1(28),2(32),3,5,9,11,13(31),17(30),18,20,22(29),23,26-tridecaen-14-one;18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,26-hexazahexacyclo[20.6.2.12,5.110,14.117,21.025,29]tritriaconta-1(29),2(33),3,10(32),11,13,17,19,21(31),22(30),23,25,27-tridecaen-9-one;18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,26,28,29-octazahexacyclo[20.5.2.12,5.110,14.117,21.025,28]dotriaconta-1(27),2(32),3,10(31),11,13,17,19,21(30),22(29),23,25-dodecaen-9-one;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,26-pentazahexacyclo[20.5.2.12,6.19,13.117,21.025,29]dotriaconta-1(28),2(32),3,5,9,11,13(31),17(30),18,20,22,25(29),26-tridecaen-14-one
SMILESCOc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)CCc1cccc(c1)-c1cnc3sc-2nn13.COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCCn1cc(cn1)-c1ccnc3ccc-2cc13.COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCCn1cc(cn1)-c1cnc3ccc-2nn13.COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cccc(c1)-c1cnn3ccc-2nc13.COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cncc(c1)C1=CCc3ncc-2cc31
InChIInChI=1S/C27H22N6O4S.C27H21N5O4S.C26H20N6O4S.C25H19N5O4S2.C24H20N8O4S/c1-37-27-25-13-19(14-30-27)17-5-6-24-23(12-17)22(7-8-28-24)20-15-31-33(16-20)10-9-29-26(34)18-3-2-4-21(11-18)38(35,36)32-25;1-36-27-25-10-19(15-31-27)18-9-23-22(5-6-24(23)29-14-18)20-7-16(11-28-13-20)12-30-26(33)17-3-2-4-21(8-17)37(34,35)32-25;1-36-26-23-12-19(14-28-26)22-8-9-32-24(30-22)21(15-29-32)17-5-2-4-16(10-17)13-27-25(33)18-6-3-7-20(11-18)37(34,35)31-23;1-34-23-20-12-18(13-26-23)24-28-30-21(14-27-25(30)35-24)16-5-2-4-15(10-16)8-9-22(31)17-6-3-7-19(11-17)36(32,33)29-20;1-36-24-20-10-16(11-27-24)19-5-6-22-26-13-21(32(22)29-19)17-12-28-31(14-17)8-7-25-23(33)15-3-2-4-18(9-15)37(34,35)30-20/h2-8,11-16,32H,9-10H2,1H3,(H,29,34);2-5,7-11,13-15,32H,6,12H2,1H3,(H,30,33);2-12,14-15,31H,13H2,1H3,(H,27,33);2-7,10-14,29H,8-9H2,1H3;2-6,9-14,30H,7-8H2,1H3,(H,25,33)
InChIKeyMNDBENHFSLTNHK-UHFFFAOYSA-N
XLogP17.47
TPSA639.80 Ų
H-Bond Donors9
H-Bond Acceptors42
Rotatable Bonds5
Heavy Atoms185
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002584.83
LogP ≤ 517.47
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1042

Analyze 25-methoxy-22,22-dioxo-22λ6,31-dithia-3,4,6,23,26-pentazahexacyclo[22.3.1.12,5.19,13.117,21.04,8]hentriaconta-1(28),2,5,7,9,11,13(30),17(29),18,20,24,26-dodecaen-16-one;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,24,25,28-hexazahexacyclo[20.5.2.12,6.19,13.117,21.025,29]dotriaconta-1(28),2(32),3,5,9,11,13(31),17(30),18,20,22(29),23,26-tridecaen-14-one;18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,26-hexazahexacyclo[20.6.2.12,5.110,14.117,21.025,29]tritriaconta-1(29),2(33),3,10(32),11,13,17,19,21(31),22(30),23,25,27-tridecaen-9-one;18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,26,28,29-octazahexacyclo[20.5.2.12,5.110,14.117,21.025,28]dotriaconta-1(27),2(32),3,10(31),11,13,17,19,21(30),22(29),23,25-dodecaen-9-one;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,26-pentazahexacyclo[20.5.2.12,6.19,13.117,21.025,29]dotriaconta-1(28),2(32),3,5,9,11,13(31),17(30),18,20,22,25(29),26-tridecaen-14-one with MolForge

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Launch Full Analysis

Related Compounds

1-[6-(4-Fluorophenyl)imidazo[1,2-a]pyridin-3-yl]sulfonyl-6-(1-methylpyrazol-4-yl)pyrazolo[4,5-b]pyridine;(4-methylpiperazin-1-yl)-[4-[3-[6-(1-methylpyrazol-4-yl)pyrazolo[4,5-b]pyridin-1-yl]sulfonylimidazo[1,2-a]pyridin-6-yl]phenyl]methanone;6-(1-methylpyrazol-4-yl)-1-[6-(1-piperidin-4-ylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]sulfonylpyrazolo[4,5-b]pyridine;6-(1-methylpyrazol-4-yl)-1-[6-(4-propan-2-yloxyphenyl)imidazo[1,2-a]pyridin-3-yl]sulfonylpyrazolo[4,5-b]pyridine;6-(1-methylpyrazol-4-yl)-1-[6-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]sulfonylpyrazolo[4,5-b]pyridine;hydrochloride
CID 157828776
CID 159024846
CID 159024846
10,12-difluoro-5-methoxy-8,8-dioxo-8lambda6-thia-4,7,15,24,25,28-hexazahexacyclo[20.5.2.12,6.19,13.117,21.025,29]dotriaconta-1(28),2(32),3,5,9,11,13(31),17(30),18,20,22(29),23,26-tridecaen-14-one;24-methoxy-21,21-dioxo-3,21lambda6-dithia-6,8,10,14,22,25-hexazapentacyclo[21.3.1.12,5.116,20.04,9]nonacosa-1(27),2(29),4,6,8,16(28),17,19,23,25-decaen-15-one;(14R)-26-methoxy-23,23-dioxo-13-oxa-3,23lambda6-dithia-6,8,10,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,18(30),19,21,25,27-decaen-17-one;25-methoxy-22,22-dioxo-30-oxa-3,22lambda6-dithia-6,8,23,26-tetrazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,10,12,17(29),18,20,24,26-dodecaen-16-one;25-methoxy-31-methyl-22,22-dioxo-3,22lambda6,30-trithia-6,8,23,26-tetrazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,10,12,17(29),18,20,24,26-dodecaen-16-one
CID 157569975
CID 158104185
CID 158104185
26-Methoxy-23,23-dioxo-3,23lambda6-dithia-6,8,12,13,16,24,27-heptazahexacyclo[23.3.1.12,5.110,13.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10(31),11,18(30),19,21,25,27-dodecaen-17-one;13-methoxy-16,16-dioxo-8,16lambda6-dithia-1,5,12,15,23-pentazahexacyclo[23.2.2.16,9.110,14.117,21.02,7]dotriaconta-2(7),3,5,9(32),10(31),11,13,17,19,21(30)-decaen-22-one;26-methoxy-23,23-dioxo-23lambda6,32-dithia-6,8,16,24,27-pentazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2,4(9),5,7,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one;18-methoxy-15,15-dioxo-15lambda6-thia-5,8,16,19,26,28-hexazahexacyclo[20.5.2.22,5.110,14.117,21.025,28]tritriaconta-1(27),2,10(31),11,13,17,19,21(30),22(29),23,25-undecaen-9-one;13-methoxy-16,16-dioxo-16lambda6-thia-5,12,15,23-tetrazaheptacyclo[21.5.3.26,9.110,14.117,21.02,7.026,30]pentatriaconta-1(29),2(7),3,5,8,10(33),11,13,17,19,21(32),26(30),27,34-tetradecae
CID 158443037
N-[5-[5-(4,4-dimethyl-6,7-dihydropyrano[4,3-d][1,3]thiazol-2-yl)-3-pyridinyl]-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide;5-(5-indazol-1-yl-2-methoxy-3-pyridinyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide;5-(5-indazol-1-yl-6-methoxy-3-pyridinyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide;5-(5-indazol-1-yl-3-pyridinyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide;N-[5-[6-methoxy-5-([1,2,4]triazolo[1,5-a]pyridin-2-yl)-3-pyridinyl]-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide;N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-5-[4-([1,2,4]triazolo[1,5-a]pyridin-2-yl)-2-pyridinyl]-1-benzofuran-3-carboxamide
CID 158490828
26-Methoxy-23,23-dioxo-23lambda6,32-dithia-6,8,12,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2,4(9),5,7,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one;18-methoxy-15,15-dioxo-15lambda6-thia-5,8,16,19,25,26,29-heptazahexacyclo[20.5.2.22,5.110,14.117,21.025,28]tritriaconta-1(28),2,10(31),11,13,17,19,21(30),22(29),23,26-undecaen-9-one;18-methoxy-15,15-dioxo-15lambda6-thia-5,8,16,19,26,28,29-heptazahexacyclo[20.5.2.22,5.110,14.117,21.025,28]tritriaconta-1(27),2,10(31),11,13,17,19,21(30),22(29),23,25-undecaen-9-one;5-methoxy-8,8-dioxo-8lambda6-thia-4,7,15,23,25-pentazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22,24,26(30),27-tetradecaen-14-one;17-methoxy-7-methyl-14,14-dioxo-14lambda6-thia-2,7,15,25,27-pentazahexacyclo[19.6.2.22,5.19,13.116,20.024,28]tritriaconta-1(27),9(31),10,12,16,18,20(30),21(29),22,24(2
CID 158541086
19-Fluoro-26-methoxy-23,23-dioxo-3,23lambda6-dithia-6,12,16,24,27-pentazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4(9),5,7,10,12,14(31),18,20,22(30),25,27-tridecaen-17-one;26-methoxy-23,23-dioxo-3,23lambda6-dithia-6,12,16,24,27-pentazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4(9),5,7,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one;26-methoxy-23,23-dioxo-7-propan-2-yl-3,23lambda6-dithia-6,8,12,13,24,27-hexazahexacyclo[23.3.1.12,5.110,13.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10(31),11,18(30),19,21,25,27-dodecaen-17-one;26-methoxy-23,23-dioxo-7-propan-2-yl-3,23lambda6-dithia-6,8,12,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one
CID 158811028
CID 158826505
CID 158826505
1-cyclopentyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine;2,4-difluoro-N-[2-methoxy-5-(4-pyridin-4-ylquinolin-6-yl)-3-pyridinyl]benzenesulfonamide;N-[8-[2-[2-(methanesulfonamido)ethoxy]ethoxy]-7-methoxy-2,3-dihydro-1H-imidazo[1,2-c]quinazolin-5-ylidene]pyridine-3-carboxamide;methyl 4-[4-morpholin-4-yl-6-[4-(2-oxobutyl)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 158961067
tert-butyl 4-[4-[1-(imidazo[1,2-a]pyridin-3-ylmethyl)pyrazolo[4,5-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate;6-(1-cyclohexylpyrazol-4-yl)-1-(imidazo[1,2-a]pyridin-3-ylmethyl)pyrazolo[4,5-b]pyridine;6-(2,5-dimethoxyphenyl)-1-imidazo[1,2-a]pyridin-3-ylsulfonylpyrazolo[4,5-b]pyridine;4-(1-imidazo[1,2-a]pyridin-3-ylsulfonylpyrazolo[4,5-b]pyridin-6-yl)-N,N-dimethylaniline;4-(1-imidazo[1,2-a]pyridin-3-ylsulfonylpyrazolo[4,5-b]pyridin-6-yl)-N,N-dimethylbenzamide;1-[4-(1-imidazo[1,2-a]pyridin-3-ylsulfonylpyrazolo[4,5-b]pyridin-6-yl)phenyl]ethanone
CID 159185998
3-methoxy-N-methyl-4-[[5-[4-(methylcarbamoyl)phenyl]-4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;3-methoxy-N-methyl-4-[[5-(1-methylpyrazol-4-yl)-4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;3-methoxy-N-methyl-4-[[5-(3-methylsulfonylphenyl)-4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;3-methoxy-N-methyl-4-[[4-(oxan-4-yloxy)-3-pyrazin-2-yl-1H-pyrrolo[3,2-c]pyridin-6-yl]amino]benzamide
CID 159227031

Frequently Asked Questions

What is the IUPAC name of 25-methoxy-22,22-dioxo-22λ6,31-dithia-3,4,6,23,26-pentazahexacyclo[22.3.1.12,5.19,13.117,21.04,8]hentriaconta-1(28),2,5,7,9,11,13(30),17(29),18,20,24,26-dodecaen-16-one;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,24,25,28-hexazahexacyclo[20.5.2.12,6.19,13.117,21.025,29]dotriaconta-1(28),2(32),3,5,9,11,13(31),17(30),18,20,22(29),23,26-tridecaen-14-one;18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,26-hexazahexacyclo[20.6.2.12,5.110,14.117,21.025,29]tritriaconta-1(29),2(33),3,10(32),11,13,17,19,21(31),22(30),23,25,27-tridecaen-9-one;18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,26,28,29-octazahexacyclo[20.5.2.12,5.110,14.117,21.025,28]dotriaconta-1(27),2(32),3,10(31),11,13,17,19,21(30),22(29),23,25-dodecaen-9-one;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,26-pentazahexacyclo[20.5.2.12,6.19,13.117,21.025,29]dotriaconta-1(28),2(32),3,5,9,11,13(31),17(30),18,20,22,25(29),26-tridecaen-14-one?
The IUPAC name of 25-methoxy-22,22-dioxo-22λ6,31-dithia-3,4,6,23,26-pentazahexacyclo[22.3.1.12,5.19,13.117,21.04,8]hentriaconta-1(28),2,5,7,9,11,13(30),17(29),18,20,24,26-dodecaen-16-one;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,24,25,28-hexazahexacyclo[20.5.2.12,6.19,13.117,21.025,29]dotriaconta-1(28),2(32),3,5,9,11,13(31),17(30),18,20,22(29),23,26-tridecaen-14-one;18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,26-hexazahexacyclo[20.6.2.12,5.110,14.117,21.025,29]tritriaconta-1(29),2(33),3,10(32),11,13,17,19,21(31),22(30),23,25,27-tridecaen-9-one;18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,26,28,29-octazahexacyclo[20.5.2.12,5.110,14.117,21.025,28]dotriaconta-1(27),2(32),3,10(31),11,13,17,19,21(30),22(29),23,25-dodecaen-9-one;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,26-pentazahexacyclo[20.5.2.12,6.19,13.117,21.025,29]dotriaconta-1(28),2(32),3,5,9,11,13(31),17(30),18,20,22,25(29),26-tridecaen-14-one (CID 159614631) is 25-methoxy-22,22-dioxo-22λ6,31-dithia-3,4,6,23,26-pentazahexacyclo[22.3.1.12,5.19,13.117,21.04,8]hentriaconta-1(28),2,5,7,9,11,13(30),17(29),18,20,24,26-dodecaen-16-one;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,24,25,28-hexazahexacyclo[20.5.2.12,6.19,13.117,21.025,29]dotriaconta-1(28),2(32),3,5,9,11,13(31),17(30),18,20,22(29),23,26-tridecaen-14-one;18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,26-hexazahexacyclo[20.6.2.12,5.110,14.117,21.025,29]tritriaconta-1(29),2(33),3,10(32),11,13,17,19,21(31),22(30),23,25,27-tridecaen-9-one;18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,26,28,29-octazahexacyclo[20.5.2.12,5.110,14.117,21.025,28]dotriaconta-1(27),2(32),3,10(31),11,13,17,19,21(30),22(29),23,25-dodecaen-9-one;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,26-pentazahexacyclo[20.5.2.12,6.19,13.117,21.025,29]dotriaconta-1(28),2(32),3,5,9,11,13(31),17(30),18,20,22,25(29),26-tridecaen-14-one.
What is the SMILES notation for 25-methoxy-22,22-dioxo-22λ6,31-dithia-3,4,6,23,26-pentazahexacyclo[22.3.1.12,5.19,13.117,21.04,8]hentriaconta-1(28),2,5,7,9,11,13(30),17(29),18,20,24,26-dodecaen-16-one;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,24,25,28-hexazahexacyclo[20.5.2.12,6.19,13.117,21.025,29]dotriaconta-1(28),2(32),3,5,9,11,13(31),17(30),18,20,22(29),23,26-tridecaen-14-one;18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,26-hexazahexacyclo[20.6.2.12,5.110,14.117,21.025,29]tritriaconta-1(29),2(33),3,10(32),11,13,17,19,21(31),22(30),23,25,27-tridecaen-9-one;18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,26,28,29-octazahexacyclo[20.5.2.12,5.110,14.117,21.025,28]dotriaconta-1(27),2(32),3,10(31),11,13,17,19,21(30),22(29),23,25-dodecaen-9-one;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,26-pentazahexacyclo[20.5.2.12,6.19,13.117,21.025,29]dotriaconta-1(28),2(32),3,5,9,11,13(31),17(30),18,20,22,25(29),26-tridecaen-14-one?
The canonical SMILES for 25-methoxy-22,22-dioxo-22λ6,31-dithia-3,4,6,23,26-pentazahexacyclo[22.3.1.12,5.19,13.117,21.04,8]hentriaconta-1(28),2,5,7,9,11,13(30),17(29),18,20,24,26-dodecaen-16-one;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,24,25,28-hexazahexacyclo[20.5.2.12,6.19,13.117,21.025,29]dotriaconta-1(28),2(32),3,5,9,11,13(31),17(30),18,20,22(29),23,26-tridecaen-14-one;18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,26-hexazahexacyclo[20.6.2.12,5.110,14.117,21.025,29]tritriaconta-1(29),2(33),3,10(32),11,13,17,19,21(31),22(30),23,25,27-tridecaen-9-one;18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,26,28,29-octazahexacyclo[20.5.2.12,5.110,14.117,21.025,28]dotriaconta-1(27),2(32),3,10(31),11,13,17,19,21(30),22(29),23,25-dodecaen-9-one;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,26-pentazahexacyclo[20.5.2.12,6.19,13.117,21.025,29]dotriaconta-1(28),2(32),3,5,9,11,13(31),17(30),18,20,22,25(29),26-tridecaen-14-one is COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)CCc1cccc(c1)-c1cnc3sc-2nn13.COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCCn1cc(cn1)-c1ccnc3ccc-2cc13.COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCCn1cc(cn1)-c1cnc3ccc-2nn13.COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cccc(c1)-c1cnn3ccc-2nc13.COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cncc(c1)C1=CCc3ncc-2cc31.
What is the InChIKey of 25-methoxy-22,22-dioxo-22λ6,31-dithia-3,4,6,23,26-pentazahexacyclo[22.3.1.12,5.19,13.117,21.04,8]hentriaconta-1(28),2,5,7,9,11,13(30),17(29),18,20,24,26-dodecaen-16-one;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,24,25,28-hexazahexacyclo[20.5.2.12,6.19,13.117,21.025,29]dotriaconta-1(28),2(32),3,5,9,11,13(31),17(30),18,20,22(29),23,26-tridecaen-14-one;18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,26-hexazahexacyclo[20.6.2.12,5.110,14.117,21.025,29]tritriaconta-1(29),2(33),3,10(32),11,13,17,19,21(31),22(30),23,25,27-tridecaen-9-one;18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,26,28,29-octazahexacyclo[20.5.2.12,5.110,14.117,21.025,28]dotriaconta-1(27),2(32),3,10(31),11,13,17,19,21(30),22(29),23,25-dodecaen-9-one;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,26-pentazahexacyclo[20.5.2.12,6.19,13.117,21.025,29]dotriaconta-1(28),2(32),3,5,9,11,13(31),17(30),18,20,22,25(29),26-tridecaen-14-one?
The InChIKey is MNDBENHFSLTNHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N6O4S.C27H21N5O4S.C26H20N6O4S.C25H19N5O4S2.C24H20N8O4S/c1-37-27-25-13-19(14-30-27)17-5-6-24-23(12-17)22(7-8-28-24)20-15-31-33(16-20)10-9-29-26(34)18-3-2-4-21(11-18)38(35,36)32-25;1-36-27-25-10-19(15-31-27)18-9-23-22(5-6-24(23)29-14-18)20-7-16(11-28-13-20)12-30-26(33)17-3-2-4-21(8-17)37(34,35)32-25;1-36-26-23-12-19(14-28-26)22-8-9-32-24(30-22)21(15-29-32)17-5-2-4-16(10-17)13-27-25(33)18-6-3-7-20(11-18)37(34,35)31-23;1-34-23-20-12-18(13-26-23)24-28-30-21(14-27-25(30)35-24)16-5-2-4-15(10-16)8-9-22(31)17-6-3-7-19(11-17)36(32,33)29-20;1-36-24-20-10-16(11-27-24)19-5-6-22-26-13-21(32(22)29-19)17-12-28-31(14-17)8-7-25-23(33)15-3-2-4-18(9-15)37(34,35)30-20/h2-8,11-16,32H,9-10H2,1H3,(H,29,34);2-5,7-11,13-15,32H,6,12H2,1H3,(H,30,33);2-12,14-15,31H,13H2,1H3,(H,27,33);2-7,10-14,29H,8-9H2,1H3;2-6,9-14,30H,7-8H2,1H3,(H,25,33).
What are the key properties of 25-methoxy-22,22-dioxo-22λ6,31-dithia-3,4,6,23,26-pentazahexacyclo[22.3.1.12,5.19,13.117,21.04,8]hentriaconta-1(28),2,5,7,9,11,13(30),17(29),18,20,24,26-dodecaen-16-one;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,24,25,28-hexazahexacyclo[20.5.2.12,6.19,13.117,21.025,29]dotriaconta-1(28),2(32),3,5,9,11,13(31),17(30),18,20,22(29),23,26-tridecaen-14-one;18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,26-hexazahexacyclo[20.6.2.12,5.110,14.117,21.025,29]tritriaconta-1(29),2(33),3,10(32),11,13,17,19,21(31),22(30),23,25,27-tridecaen-9-one;18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,26,28,29-octazahexacyclo[20.5.2.12,5.110,14.117,21.025,28]dotriaconta-1(27),2(32),3,10(31),11,13,17,19,21(30),22(29),23,25-dodecaen-9-one;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,26-pentazahexacyclo[20.5.2.12,6.19,13.117,21.025,29]dotriaconta-1(28),2(32),3,5,9,11,13(31),17(30),18,20,22,25(29),26-tridecaen-14-one?
25-methoxy-22,22-dioxo-22λ6,31-dithia-3,4,6,23,26-pentazahexacyclo[22.3.1.12,5.19,13.117,21.04,8]hentriaconta-1(28),2,5,7,9,11,13(30),17(29),18,20,24,26-dodecaen-16-one;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,24,25,28-hexazahexacyclo[20.5.2.12,6.19,13.117,21.025,29]dotriaconta-1(28),2(32),3,5,9,11,13(31),17(30),18,20,22(29),23,26-tridecaen-14-one;18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,26-hexazahexacyclo[20.6.2.12,5.110,14.117,21.025,29]tritriaconta-1(29),2(33),3,10(32),11,13,17,19,21(31),22(30),23,25,27-tridecaen-9-one;18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,26,28,29-octazahexacyclo[20.5.2.12,5.110,14.117,21.025,28]dotriaconta-1(27),2(32),3,10(31),11,13,17,19,21(30),22(29),23,25-dodecaen-9-one;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,26-pentazahexacyclo[20.5.2.12,6.19,13.117,21.025,29]dotriaconta-1(28),2(32),3,5,9,11,13(31),17(30),18,20,22,25(29),26-tridecaen-14-one has a molecular weight of 2584.83 g/mol, XLogP of 17.47, 5 rotatable bonds, 9 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for 25-methoxy-22,22-dioxo-22λ6,31-dithia-3,4,6,23,26-pentazahexacyclo[22.3.1.12,5.19,13.117,21.04,8]hentriaconta-1(28),2,5,7,9,11,13(30),17(29),18,20,24,26-dodecaen-16-one;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,24,25,28-hexazahexacyclo[20.5.2.12,6.19,13.117,21.025,29]dotriaconta-1(28),2(32),3,5,9,11,13(31),17(30),18,20,22(29),23,26-tridecaen-14-one;18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,26-hexazahexacyclo[20.6.2.12,5.110,14.117,21.025,29]tritriaconta-1(29),2(33),3,10(32),11,13,17,19,21(31),22(30),23,25,27-tridecaen-9-one;18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,26,28,29-octazahexacyclo[20.5.2.12,5.110,14.117,21.025,28]dotriaconta-1(27),2(32),3,10(31),11,13,17,19,21(30),22(29),23,25-dodecaen-9-one;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,26-pentazahexacyclo[20.5.2.12,6.19,13.117,21.025,29]dotriaconta-1(28),2(32),3,5,9,11,13(31),17(30),18,20,22,25(29),26-tridecaen-14-one is sourced from PubChem (CID 159614631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).