8,8-dioxo-8λ6-thia-4,7,15,19,25-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(30),23,25,27-tetradecaen-14-one;23,23-dioxo-26-propan-2-yloxy-3,23λ6-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;19-fluoro-26-methoxy-23,23-dioxo-3,23λ6-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),18,20,22(30),25,27-tridecaen-17-one;methane;26-methoxy-23,23-dioxo-3,23λ6-dithia-6,8,12,15,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10(31),11,13,18(30),19,21,25,27-tridecaen-17-one;26-methoxy-24-methyl-23,23-dioxo-3,23λ6-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

C135H116FN29O19S9 — CID 158268873

IUPAC8,8-dioxo-8λ6-thia-4,7,15,19,25-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(30),23,25,27-tetradecaen-14-one;23,23-dioxo-26-propan-2-yloxy-3,23λ6-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;19-fluoro-26-methoxy-23,23-dioxo-3,23λ6-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),18,20,22(30),25,27-tridecaen-17-one;methane;26-methoxy-23,23-dioxo-3,23λ6-dithia-6,8,12,15,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10(31),11,13,18(30),19,21,25,27-tridecaen-17-one;26-methoxy-24-methyl-23,23-dioxo-3,23λ6-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
SMILESC.C.C.C.C.CC(C)Oc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cncc(c1)-c1ncnc3cc-2sc13.COc1ncc2cc1N(C)S(=O)(=O)c1cccc(c1)C(=O)NCc1cncc(c1)-c1ncnc3cc-2sc13.COc1ncc2cc1NS(=O)(=O)c1ccc(F)c(c1)C(=O)NCc1cncc(c1)-c1ncnc3cc-2sc13.COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)CNc1cncc(c1)-c1ncnc3cc-2sc13.O=C1NCc2cncc(c2)-c2ccnc3ccc(cc23)-c2cncc(c2)NS(=O)(=O)c2cccc1c2
InChIInChI=1S/C27H22N6O4S2.C27H19N5O3S.C26H20N6O4S2.C25H17FN6O4S2.C25H18N6O4S2.5CH4/c1-15(2)37-27-22-8-18(13-30-27)23-9-21-25(38-23)24(32-14-31-21)19-6-16(10-28-12-19)11-29-26(34)17-4-3-5-20(7-17)39(35,36)33-22;33-27-19-2-1-3-23(10-19)36(34,35)32-22-9-20(14-29-16-22)18-4-5-26-25(11-18)24(6-7-30-26)21-8-17(13-31-27)12-28-15-21;1-32-21-8-17(13-29-26(21)36-2)22-9-20-24(37-22)23(31-14-30-20)18-6-15(10-27-12-18)11-28-25(33)16-4-3-5-19(7-16)38(32,34)35;1-36-25-20-5-14(11-29-25)21-7-19-23(37-21)22(31-12-30-19)15-4-13(8-27-10-15)9-28-24(33)17-6-16(2-3-18(17)26)38(34,35)32-20;1-35-25-20-7-15(10-28-25)22-8-19-24(36-22)23(30-13-29-19)16-5-17(11-26-9-16)27-12-21(32)14-3-2-4-18(6-14)37(33,34)31-20;;;;;/h3-10,12-15,33H,11H2,1-2H3,(H,29,34);1-12,14-16,32H,13H2,(H,31,33);3-10,12-14H,11H2,1-2H3,(H,28,33);2-8,10-12,32H,9H2,1H3,(H,28,33);2-11,13,27,31H,12H2,1H3;5*1H4
InChIKeyGIUCQBHKNAMLLJ-UHFFFAOYSA-N
MW2756.20 g/mol
LogP24.36
Rot. Bonds5

About 8,8-dioxo-8λ6-thia-4,7,15,19,25-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(30),23,25,27-tetradecaen-14-one;23,23-dioxo-26-propan-2-yloxy-3,23λ6-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;19-fluoro-26-methoxy-23,23-dioxo-3,23λ6-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),18,20,22(30),25,27-tridecaen-17-one;methane;26-methoxy-23,23-dioxo-3,23λ6-dithia-6,8,12,15,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10(31),11,13,18(30),19,21,25,27-tridecaen-17-one;26-methoxy-24-methyl-23,23-dioxo-3,23λ6-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

8,8-dioxo-8λ6-thia-4,7,15,19,25-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(30),23,25,27-tetradecaen-14-one;23,23-dioxo-26-propan-2-yloxy-3,23λ6-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;19-fluoro-26-methoxy-23,23-dioxo-3,23λ6-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),18,20,22(30),25,27-tridecaen-17-one;methane;26-methoxy-23,23-dioxo-3,23λ6-dithia-6,8,12,15,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10(31),11,13,18(30),19,21,25,27-tridecaen-17-one;26-methoxy-24-methyl-23,23-dioxo-3,23λ6-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 (PubChem CID 158268873) has the molecular formula C135H116FN29O19S9 and a molecular weight of 2756.20 g/mol. Its IUPAC name is 8,8-dioxo-8λ6-thia-4,7,15,19,25-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(30),23,25,27-tetradecaen-14-one;23,23-dioxo-26-propan-2-yloxy-3,23λ6-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;19-fluoro-26-methoxy-23,23-dioxo-3,23λ6-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),18,20,22(30),25,27-tridecaen-17-one;methane;26-methoxy-23,23-dioxo-3,23λ6-dithia-6,8,12,15,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10(31),11,13,18(30),19,21,25,27-tridecaen-17-one;26-methoxy-24-methyl-23,23-dioxo-3,23λ6-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.

Molecular Properties

Compound Name8,8-dioxo-8λ6-thia-4,7,15,19,25-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(30),23,25,27-tetradecaen-14-one;23,23-dioxo-26-propan-2-yloxy-3,23λ6-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;19-fluoro-26-methoxy-23,23-dioxo-3,23λ6-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),18,20,22(30),25,27-tridecaen-17-one;methane;26-methoxy-23,23-dioxo-3,23λ6-dithia-6,8,12,15,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10(31),11,13,18(30),19,21,25,27-tridecaen-17-one;26-methoxy-24-methyl-23,23-dioxo-3,23λ6-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
PubChem CID158268873
Molecular FormulaC135H116FN29O19S9
Molecular Weight2756.20 g/mol
Exact Mass2753.65
IUPAC Name8,8-dioxo-8λ6-thia-4,7,15,19,25-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(30),23,25,27-tetradecaen-14-one;23,23-dioxo-26-propan-2-yloxy-3,23λ6-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;19-fluoro-26-methoxy-23,23-dioxo-3,23λ6-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),18,20,22(30),25,27-tridecaen-17-one;methane;26-methoxy-23,23-dioxo-3,23λ6-dithia-6,8,12,15,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10(31),11,13,18(30),19,21,25,27-tridecaen-17-one;26-methoxy-24-methyl-23,23-dioxo-3,23λ6-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
SMILESC.C.C.C.C.CC(C)Oc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cncc(c1)-c1ncnc3cc-2sc13.COc1ncc2cc1N(C)S(=O)(=O)c1cccc(c1)C(=O)NCc1cncc(c1)-c1ncnc3cc-2sc13.COc1ncc2cc1NS(=O)(=O)c1ccc(F)c(c1)C(=O)NCc1cncc(c1)-c1ncnc3cc-2sc13.COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)CNc1cncc(c1)-c1ncnc3cc-2sc13.O=C1NCc2cncc(c2)-c2ccnc3ccc(cc23)-c2cncc(c2)NS(=O)(=O)c2cccc1c2
InChIInChI=1S/C27H22N6O4S2.C27H19N5O3S.C26H20N6O4S2.C25H17FN6O4S2.C25H18N6O4S2.5CH4/c1-15(2)37-27-22-8-18(13-30-27)23-9-21-25(38-23)24(32-14-31-21)19-6-16(10-28-12-19)11-29-26(34)17-4-3-5-20(7-17)39(35,36)33-22;33-27-19-2-1-3-23(10-19)36(34,35)32-22-9-20(14-29-16-22)18-4-5-26-25(11-18)24(6-7-30-26)21-8-17(13-31-27)12-28-15-21;1-32-21-8-17(13-29-26(21)36-2)22-9-20-24(37-22)23(31-14-30-20)18-6-15(10-27-12-18)11-28-25(33)16-4-3-5-19(7-16)38(32,34)35;1-36-25-20-5-14(11-29-25)21-7-19-23(37-21)22(31-12-30-19)15-4-13(8-27-10-15)9-28-24(33)17-6-16(2-3-18(17)26)38(34,35)32-20;1-35-25-20-7-15(10-28-25)22-8-19-24(36-22)23(30-13-29-19)16-5-17(11-26-9-16)27-12-21(32)14-3-2-4-18(6-14)37(33,34)31-20;;;;;/h3-10,12-15,33H,11H2,1-2H3,(H,29,34);1-12,14-16,32H,13H2,(H,31,33);3-10,12-14H,11H2,1-2H3,(H,28,33);2-8,10-12,32H,9H2,1H3,(H,28,33);2-11,13,27,31H,12H2,1H3;5*1H4
InChIKeyGIUCQBHKNAMLLJ-UHFFFAOYSA-N
XLogP24.36
TPSA649.39 Ų
H-Bond Donors9
H-Bond Acceptors43
Rotatable Bonds5
Heavy Atoms193
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002756.20
LogP ≤ 524.36
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1043

Analyze 8,8-dioxo-8λ6-thia-4,7,15,19,25-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(30),23,25,27-tetradecaen-14-one;23,23-dioxo-26-propan-2-yloxy-3,23λ6-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;19-fluoro-26-methoxy-23,23-dioxo-3,23λ6-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),18,20,22(30),25,27-tridecaen-17-one;methane;26-methoxy-23,23-dioxo-3,23λ6-dithia-6,8,12,15,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10(31),11,13,18(30),19,21,25,27-tridecaen-17-one;26-methoxy-24-methyl-23,23-dioxo-3,23λ6-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8,8-dioxo-8λ6-thia-4,7,15,19,25-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(30),23,25,27-tetradecaen-14-one;23,23-dioxo-26-propan-2-yloxy-3,23λ6-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;19-fluoro-26-methoxy-23,23-dioxo-3,23λ6-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),18,20,22(30),25,27-tridecaen-17-one;methane;26-methoxy-23,23-dioxo-3,23λ6-dithia-6,8,12,15,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10(31),11,13,18(30),19,21,25,27-tridecaen-17-one;26-methoxy-24-methyl-23,23-dioxo-3,23λ6-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?
The IUPAC name of 8,8-dioxo-8λ6-thia-4,7,15,19,25-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(30),23,25,27-tetradecaen-14-one;23,23-dioxo-26-propan-2-yloxy-3,23λ6-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;19-fluoro-26-methoxy-23,23-dioxo-3,23λ6-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),18,20,22(30),25,27-tridecaen-17-one;methane;26-methoxy-23,23-dioxo-3,23λ6-dithia-6,8,12,15,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10(31),11,13,18(30),19,21,25,27-tridecaen-17-one;26-methoxy-24-methyl-23,23-dioxo-3,23λ6-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 158268873) is 8,8-dioxo-8λ6-thia-4,7,15,19,25-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(30),23,25,27-tetradecaen-14-one;23,23-dioxo-26-propan-2-yloxy-3,23λ6-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;19-fluoro-26-methoxy-23,23-dioxo-3,23λ6-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),18,20,22(30),25,27-tridecaen-17-one;methane;26-methoxy-23,23-dioxo-3,23λ6-dithia-6,8,12,15,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10(31),11,13,18(30),19,21,25,27-tridecaen-17-one;26-methoxy-24-methyl-23,23-dioxo-3,23λ6-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.
What is the SMILES notation for 8,8-dioxo-8λ6-thia-4,7,15,19,25-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(30),23,25,27-tetradecaen-14-one;23,23-dioxo-26-propan-2-yloxy-3,23λ6-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;19-fluoro-26-methoxy-23,23-dioxo-3,23λ6-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),18,20,22(30),25,27-tridecaen-17-one;methane;26-methoxy-23,23-dioxo-3,23λ6-dithia-6,8,12,15,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10(31),11,13,18(30),19,21,25,27-tridecaen-17-one;26-methoxy-24-methyl-23,23-dioxo-3,23λ6-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?
The canonical SMILES for 8,8-dioxo-8λ6-thia-4,7,15,19,25-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(30),23,25,27-tetradecaen-14-one;23,23-dioxo-26-propan-2-yloxy-3,23λ6-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;19-fluoro-26-methoxy-23,23-dioxo-3,23λ6-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),18,20,22(30),25,27-tridecaen-17-one;methane;26-methoxy-23,23-dioxo-3,23λ6-dithia-6,8,12,15,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10(31),11,13,18(30),19,21,25,27-tridecaen-17-one;26-methoxy-24-methyl-23,23-dioxo-3,23λ6-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 is C.C.C.C.C.CC(C)Oc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cncc(c1)-c1ncnc3cc-2sc13.COc1ncc2cc1N(C)S(=O)(=O)c1cccc(c1)C(=O)NCc1cncc(c1)-c1ncnc3cc-2sc13.COc1ncc2cc1NS(=O)(=O)c1ccc(F)c(c1)C(=O)NCc1cncc(c1)-c1ncnc3cc-2sc13.COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)CNc1cncc(c1)-c1ncnc3cc-2sc13.O=C1NCc2cncc(c2)-c2ccnc3ccc(cc23)-c2cncc(c2)NS(=O)(=O)c2cccc1c2.
What is the InChIKey of 8,8-dioxo-8λ6-thia-4,7,15,19,25-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(30),23,25,27-tetradecaen-14-one;23,23-dioxo-26-propan-2-yloxy-3,23λ6-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;19-fluoro-26-methoxy-23,23-dioxo-3,23λ6-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),18,20,22(30),25,27-tridecaen-17-one;methane;26-methoxy-23,23-dioxo-3,23λ6-dithia-6,8,12,15,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10(31),11,13,18(30),19,21,25,27-tridecaen-17-one;26-methoxy-24-methyl-23,23-dioxo-3,23λ6-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?
The InChIKey is GIUCQBHKNAMLLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N6O4S2.C27H19N5O3S.C26H20N6O4S2.C25H17FN6O4S2.C25H18N6O4S2.5CH4/c1-15(2)37-27-22-8-18(13-30-27)23-9-21-25(38-23)24(32-14-31-21)19-6-16(10-28-12-19)11-29-26(34)17-4-3-5-20(7-17)39(35,36)33-22;33-27-19-2-1-3-23(10-19)36(34,35)32-22-9-20(14-29-16-22)18-4-5-26-25(11-18)24(6-7-30-26)21-8-17(13-31-27)12-28-15-21;1-32-21-8-17(13-29-26(21)36-2)22-9-20-24(37-22)23(31-14-30-20)18-6-15(10-27-12-18)11-28-25(33)16-4-3-5-19(7-16)38(32,34)35;1-36-25-20-5-14(11-29-25)21-7-19-23(37-21)22(31-12-30-19)15-4-13(8-27-10-15)9-28-24(33)17-6-16(2-3-18(17)26)38(34,35)32-20;1-35-25-20-7-15(10-28-25)22-8-19-24(36-22)23(30-13-29-19)16-5-17(11-26-9-16)27-12-21(32)14-3-2-4-18(6-14)37(33,34)31-20;;;;;/h3-10,12-15,33H,11H2,1-2H3,(H,29,34);1-12,14-16,32H,13H2,(H,31,33);3-10,12-14H,11H2,1-2H3,(H,28,33);2-8,10-12,32H,9H2,1H3,(H,28,33);2-11,13,27,31H,12H2,1H3;5*1H4.
What are the key properties of 8,8-dioxo-8λ6-thia-4,7,15,19,25-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(30),23,25,27-tetradecaen-14-one;23,23-dioxo-26-propan-2-yloxy-3,23λ6-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;19-fluoro-26-methoxy-23,23-dioxo-3,23λ6-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),18,20,22(30),25,27-tridecaen-17-one;methane;26-methoxy-23,23-dioxo-3,23λ6-dithia-6,8,12,15,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10(31),11,13,18(30),19,21,25,27-tridecaen-17-one;26-methoxy-24-methyl-23,23-dioxo-3,23λ6-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?
8,8-dioxo-8λ6-thia-4,7,15,19,25-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(30),23,25,27-tetradecaen-14-one;23,23-dioxo-26-propan-2-yloxy-3,23λ6-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;19-fluoro-26-methoxy-23,23-dioxo-3,23λ6-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),18,20,22(30),25,27-tridecaen-17-one;methane;26-methoxy-23,23-dioxo-3,23λ6-dithia-6,8,12,15,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10(31),11,13,18(30),19,21,25,27-tridecaen-17-one;26-methoxy-24-methyl-23,23-dioxo-3,23λ6-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 has a molecular weight of 2756.20 g/mol, XLogP of 24.36, 5 rotatable bonds, 9 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dioxo-8λ6-thia-4,7,15,19,25-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(30),23,25,27-tetradecaen-14-one;23,23-dioxo-26-propan-2-yloxy-3,23λ6-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;19-fluoro-26-methoxy-23,23-dioxo-3,23λ6-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),18,20,22(30),25,27-tridecaen-17-one;methane;26-methoxy-23,23-dioxo-3,23λ6-dithia-6,8,12,15,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10(31),11,13,18(30),19,21,25,27-tridecaen-17-one;26-methoxy-24-methyl-23,23-dioxo-3,23λ6-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 is sourced from PubChem (CID 158268873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).