21-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(30),19,21,25,27-tridecaen-17-one;25-methoxy-22,22-dioxo-3,22λ6,30-trithia-6,8,15,23,26-pentazahexacyclo[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;26-methoxy-23,23-dioxo-3-oxa-23λ6-thia-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;26-methoxy-23,23-dioxo-20-(trifluoromethyl)-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;26-methoxy-7-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

C125H90F4N30O21S10 — CID 160995352

IUPAC21-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(30),19,21,25,27-tridecaen-17-one;25-methoxy-22,22-dioxo-3,22λ6,30-trithia-6,8,15,23,26-pentazahexacyclo[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;26-methoxy-23,23-dioxo-3-oxa-23λ6-thia-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;26-methoxy-23,23-dioxo-20-(trifluoromethyl)-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;26-methoxy-7-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
SMILESCOc1ncc2cc1NS(=O)(=O)c1cc(cc(C(F)(F)F)c1)C(=O)NCc1cncc(c1)-c1ncnc3cc-2sc13.COc1ncc2cc1NS(=O)(=O)c1cc(ccc1F)C(=O)NCc1cncc(c1)-c1ncnc3cc-2sc13.COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCCn1cc(cn1)-c1ncnc3cc-2oc13.COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1ccc(s1)-c1ncnc3cc-2sc13.COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cncc(c1)-c1nc(C)nc3cc-2sc13
InChIInChI=1S/C26H17F3N6O4S2.C26H20N6O4S2.C25H17FN6O4S2.C24H19N7O5S.C24H17N5O4S3/c1-39-25-20-5-15(11-32-25)21-7-19-23(40-21)22(34-12-33-19)16-2-13(8-30-10-16)9-31-24(36)14-3-17(26(27,28)29)6-18(4-14)41(37,38)35-20;1-14-30-20-9-22-17-8-21(26(36-2)29-13-17)32-38(34,35)19-5-3-4-16(7-19)25(33)28-11-15-6-18(12-27-10-15)23(31-14)24(20)37-22;1-36-25-19-5-15(11-29-25)20-7-18-23(37-20)22(31-12-30-18)16-4-13(8-27-10-16)9-28-24(33)14-2-3-17(26)21(6-14)38(34,35)32-19;1-35-24-19-8-15(10-26-24)20-9-18-22(36-20)21(28-13-27-18)16-11-29-31(12-16)6-5-25-23(32)14-3-2-4-17(7-14)37(33,34)30-19;1-33-24-18-8-14(10-26-24)20-9-17-22(35-20)21(28-12-27-17)19-6-5-15(34-19)11-25-23(30)13-3-2-4-16(7-13)36(31,32)29-18/h2-8,10-12,35H,9H2,1H3,(H,31,36);3-10,12-13,32H,11H2,1-2H3,(H,28,33);2-8,10-12,32H,9H2,1H3,(H,28,33);2-4,7-13,30H,5-6H2,1H3,(H,25,32);2-10,12,29H,11H2,1H3,(H,25,30)
InChIKeyTVECOHKBOVLAMF-UHFFFAOYSA-N
MW2744.95 g/mol
LogP20.31
Rot. Bonds5

About 21-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(30),19,21,25,27-tridecaen-17-one;25-methoxy-22,22-dioxo-3,22λ6,30-trithia-6,8,15,23,26-pentazahexacyclo[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;26-methoxy-23,23-dioxo-3-oxa-23λ6-thia-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;26-methoxy-23,23-dioxo-20-(trifluoromethyl)-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;26-methoxy-7-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

21-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(30),19,21,25,27-tridecaen-17-one;25-methoxy-22,22-dioxo-3,22λ6,30-trithia-6,8,15,23,26-pentazahexacyclo[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;26-methoxy-23,23-dioxo-3-oxa-23λ6-thia-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;26-methoxy-23,23-dioxo-20-(trifluoromethyl)-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;26-methoxy-7-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 160995352) has the molecular formula C125H90F4N30O21S10 and a molecular weight of 2744.95 g/mol. Its IUPAC name is 21-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(30),19,21,25,27-tridecaen-17-one;25-methoxy-22,22-dioxo-3,22λ6,30-trithia-6,8,15,23,26-pentazahexacyclo[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;26-methoxy-23,23-dioxo-3-oxa-23λ6-thia-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;26-methoxy-23,23-dioxo-20-(trifluoromethyl)-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;26-methoxy-7-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 Name21-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(30),19,21,25,27-tridecaen-17-one;25-methoxy-22,22-dioxo-3,22λ6,30-trithia-6,8,15,23,26-pentazahexacyclo[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;26-methoxy-23,23-dioxo-3-oxa-23λ6-thia-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;26-methoxy-23,23-dioxo-20-(trifluoromethyl)-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;26-methoxy-7-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 CID160995352
Molecular FormulaC125H90F4N30O21S10
Molecular Weight2744.95 g/mol
Exact Mass2742.40
IUPAC Name21-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(30),19,21,25,27-tridecaen-17-one;25-methoxy-22,22-dioxo-3,22λ6,30-trithia-6,8,15,23,26-pentazahexacyclo[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;26-methoxy-23,23-dioxo-3-oxa-23λ6-thia-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;26-methoxy-23,23-dioxo-20-(trifluoromethyl)-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;26-methoxy-7-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
SMILESCOc1ncc2cc1NS(=O)(=O)c1cc(cc(C(F)(F)F)c1)C(=O)NCc1cncc(c1)-c1ncnc3cc-2sc13.COc1ncc2cc1NS(=O)(=O)c1cc(ccc1F)C(=O)NCc1cncc(c1)-c1ncnc3cc-2sc13.COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCCn1cc(cn1)-c1ncnc3cc-2oc13.COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1ccc(s1)-c1ncnc3cc-2sc13.COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cncc(c1)-c1nc(C)nc3cc-2sc13
InChIInChI=1S/C26H17F3N6O4S2.C26H20N6O4S2.C25H17FN6O4S2.C24H19N7O5S.C24H17N5O4S3/c1-39-25-20-5-15(11-32-25)21-7-19-23(40-21)22(34-12-33-19)16-2-13(8-30-10-16)9-31-24(36)14-3-17(26(27,28)29)6-18(4-14)41(37,38)35-20;1-14-30-20-9-22-17-8-21(26(36-2)29-13-17)32-38(34,35)19-5-3-4-16(7-19)25(33)28-11-15-6-18(12-27-10-15)23(31-14)24(20)37-22;1-36-25-19-5-15(11-29-25)20-7-18-23(37-20)22(31-12-30-18)16-4-13(8-27-10-16)9-28-24(33)14-2-3-17(26)21(6-14)38(34,35)32-19;1-35-24-19-8-15(10-26-24)20-9-18-22(36-20)21(28-13-27-18)16-11-29-31(12-16)6-5-25-23(32)14-3-2-4-17(7-14)37(33,34)30-19;1-33-24-18-8-14(10-26-24)20-9-17-22(35-20)21(28-12-27-17)19-6-5-15(34-19)11-25-23(30)13-3-2-4-16(7-13)36(31,32)29-18/h2-8,10-12,35H,9H2,1H3,(H,31,36);3-10,12-13,32H,11H2,1-2H3,(H,28,33);2-8,10-12,32H,9H2,1H3,(H,28,33);2-4,7-13,30H,5-6H2,1H3,(H,25,32);2-10,12,29H,11H2,1H3,(H,25,30)
InChIKeyTVECOHKBOVLAMF-UHFFFAOYSA-N
XLogP20.31
TPSA685.48 Ų
H-Bond Donors10
H-Bond Acceptors46
Rotatable Bonds5
Heavy Atoms190
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002744.95
LogP ≤ 520.31
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1046

Analyze 21-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(30),19,21,25,27-tridecaen-17-one;25-methoxy-22,22-dioxo-3,22λ6,30-trithia-6,8,15,23,26-pentazahexacyclo[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;26-methoxy-23,23-dioxo-3-oxa-23λ6-thia-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;26-methoxy-23,23-dioxo-20-(trifluoromethyl)-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;26-methoxy-7-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 21-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(30),19,21,25,27-tridecaen-17-one;25-methoxy-22,22-dioxo-3,22λ6,30-trithia-6,8,15,23,26-pentazahexacyclo[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;26-methoxy-23,23-dioxo-3-oxa-23λ6-thia-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;26-methoxy-23,23-dioxo-20-(trifluoromethyl)-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;26-methoxy-7-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 21-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(30),19,21,25,27-tridecaen-17-one;25-methoxy-22,22-dioxo-3,22λ6,30-trithia-6,8,15,23,26-pentazahexacyclo[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;26-methoxy-23,23-dioxo-3-oxa-23λ6-thia-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;26-methoxy-23,23-dioxo-20-(trifluoromethyl)-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;26-methoxy-7-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 160995352) is 21-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(30),19,21,25,27-tridecaen-17-one;25-methoxy-22,22-dioxo-3,22λ6,30-trithia-6,8,15,23,26-pentazahexacyclo[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;26-methoxy-23,23-dioxo-3-oxa-23λ6-thia-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;26-methoxy-23,23-dioxo-20-(trifluoromethyl)-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;26-methoxy-7-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 21-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(30),19,21,25,27-tridecaen-17-one;25-methoxy-22,22-dioxo-3,22λ6,30-trithia-6,8,15,23,26-pentazahexacyclo[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;26-methoxy-23,23-dioxo-3-oxa-23λ6-thia-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;26-methoxy-23,23-dioxo-20-(trifluoromethyl)-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;26-methoxy-7-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 21-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(30),19,21,25,27-tridecaen-17-one;25-methoxy-22,22-dioxo-3,22λ6,30-trithia-6,8,15,23,26-pentazahexacyclo[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;26-methoxy-23,23-dioxo-3-oxa-23λ6-thia-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;26-methoxy-23,23-dioxo-20-(trifluoromethyl)-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;26-methoxy-7-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 COc1ncc2cc1NS(=O)(=O)c1cc(cc(C(F)(F)F)c1)C(=O)NCc1cncc(c1)-c1ncnc3cc-2sc13.COc1ncc2cc1NS(=O)(=O)c1cc(ccc1F)C(=O)NCc1cncc(c1)-c1ncnc3cc-2sc13.COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCCn1cc(cn1)-c1ncnc3cc-2oc13.COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1ccc(s1)-c1ncnc3cc-2sc13.COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cncc(c1)-c1nc(C)nc3cc-2sc13.
What is the InChIKey of 21-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(30),19,21,25,27-tridecaen-17-one;25-methoxy-22,22-dioxo-3,22λ6,30-trithia-6,8,15,23,26-pentazahexacyclo[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;26-methoxy-23,23-dioxo-3-oxa-23λ6-thia-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;26-methoxy-23,23-dioxo-20-(trifluoromethyl)-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;26-methoxy-7-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 TVECOHKBOVLAMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F3N6O4S2.C26H20N6O4S2.C25H17FN6O4S2.C24H19N7O5S.C24H17N5O4S3/c1-39-25-20-5-15(11-32-25)21-7-19-23(40-21)22(34-12-33-19)16-2-13(8-30-10-16)9-31-24(36)14-3-17(26(27,28)29)6-18(4-14)41(37,38)35-20;1-14-30-20-9-22-17-8-21(26(36-2)29-13-17)32-38(34,35)19-5-3-4-16(7-19)25(33)28-11-15-6-18(12-27-10-15)23(31-14)24(20)37-22;1-36-25-19-5-15(11-29-25)20-7-18-23(37-20)22(31-12-30-18)16-4-13(8-27-10-16)9-28-24(33)14-2-3-17(26)21(6-14)38(34,35)32-19;1-35-24-19-8-15(10-26-24)20-9-18-22(36-20)21(28-13-27-18)16-11-29-31(12-16)6-5-25-23(32)14-3-2-4-17(7-14)37(33,34)30-19;1-33-24-18-8-14(10-26-24)20-9-17-22(35-20)21(28-12-27-17)19-6-5-15(34-19)11-25-23(30)13-3-2-4-16(7-13)36(31,32)29-18/h2-8,10-12,35H,9H2,1H3,(H,31,36);3-10,12-13,32H,11H2,1-2H3,(H,28,33);2-8,10-12,32H,9H2,1H3,(H,28,33);2-4,7-13,30H,5-6H2,1H3,(H,25,32);2-10,12,29H,11H2,1H3,(H,25,30).
What are the key properties of 21-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(30),19,21,25,27-tridecaen-17-one;25-methoxy-22,22-dioxo-3,22λ6,30-trithia-6,8,15,23,26-pentazahexacyclo[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;26-methoxy-23,23-dioxo-3-oxa-23λ6-thia-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;26-methoxy-23,23-dioxo-20-(trifluoromethyl)-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;26-methoxy-7-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?
21-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(30),19,21,25,27-tridecaen-17-one;25-methoxy-22,22-dioxo-3,22λ6,30-trithia-6,8,15,23,26-pentazahexacyclo[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;26-methoxy-23,23-dioxo-3-oxa-23λ6-thia-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;26-methoxy-23,23-dioxo-20-(trifluoromethyl)-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;26-methoxy-7-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 2744.95 g/mol, XLogP of 20.31, 5 rotatable bonds, 10 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for 21-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(30),19,21,25,27-tridecaen-17-one;25-methoxy-22,22-dioxo-3,22λ6,30-trithia-6,8,15,23,26-pentazahexacyclo[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;26-methoxy-23,23-dioxo-3-oxa-23λ6-thia-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;26-methoxy-23,23-dioxo-20-(trifluoromethyl)-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;26-methoxy-7-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 160995352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).