10,12-difluoro-5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,25-tetrazahexacyclo[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;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;26-methoxy-23,23-dioxo-3,23λ6-dithia-6,8,16,24,27-pentazahexacyclo[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;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,24,29-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),18,20,22,24,26-tridecaen-14-one;18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,25,26,29-octazahexacyclo[20.5.2.12,5.110,14.117,21.025,28]dotriaconta-1(28),2(32),3,10(31),11,13,17,19,21(30),22(29),23,26-dodecaen-9-one

C130H97F2N29O20S7 — CID 160648330

IUPAC10,12-difluoro-5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,25-tetrazahexacyclo[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;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;26-methoxy-23,23-dioxo-3,23λ6-dithia-6,8,16,24,27-pentazahexacyclo[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;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,24,29-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),18,20,22,24,26-tridecaen-14-one;18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,25,26,29-octazahexacyclo[20.5.2.12,5.110,14.117,21.025,28]dotriaconta-1(28),2(32),3,10(31),11,13,17,19,21(30),22(29),23,26-dodecaen-9-one
SMILESCOc1ncc2cc1NS(=O)(=O)c1cc(c(F)cc1F)C(=O)NCc1cccc(c1)-c1ccnc3ccc-2cc13.COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCCn1cc(cn1)-c1cnn3ccc-2nc13.COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cccc(c1)-c1ncnc3cc-2sc13.COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cncc(c1)-c1cnc3ccc-2cn13.COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cncc(c1)-c1ncnc3cc-2sc13
InChIInChI=1S/C29H20F2N4O4S.C26H20N6O4S.C26H19N5O4S2.C25H18N6O4S2.C24H20N8O4S/c1-39-29-26-11-19(15-34-29)17-5-6-25-21(10-17)20(7-8-32-25)18-4-2-3-16(9-18)14-33-28(36)22-12-27(40(37,38)35-26)24(31)13-23(22)30;1-36-26-22-9-19(13-30-26)18-5-6-24-28-14-23(32(24)15-18)20-7-16(10-27-12-20)11-29-25(33)17-3-2-4-21(8-17)37(34,35)31-22;1-35-26-21-10-18(13-28-26)22-11-20-24(36-22)23(30-14-29-20)16-5-2-4-15(8-16)12-27-25(32)17-6-3-7-19(9-17)37(33,34)31-21;1-35-25-20-7-16(12-28-25)21-8-19-23(36-21)22(30-13-29-19)17-5-14(9-26-11-17)10-27-24(32)15-3-2-4-18(6-15)37(33,34)31-20;1-36-24-21-10-16(11-26-24)20-5-7-32-22(29-20)19(13-28-32)17-12-27-31(14-17)8-6-25-23(33)15-3-2-4-18(9-15)37(34,35)30-21/h2-13,15,35H,14H2,1H3,(H,33,36);2-10,12-15,31H,11H2,1H3,(H,29,33);2-11,13-14,31H,12H2,1H3,(H,27,32);2-9,11-13,31H,10H2,1H3,(H,27,32);2-5,7,9-14,30H,6,8H2,1H3,(H,25,33)
InChIKeyRKBWNCKHTKBJSY-UHFFFAOYSA-N
MW2647.85 g/mol
LogP19.35
Rot. Bonds5

About 10,12-difluoro-5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,25-tetrazahexacyclo[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;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;26-methoxy-23,23-dioxo-3,23λ6-dithia-6,8,16,24,27-pentazahexacyclo[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;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,24,29-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),18,20,22,24,26-tridecaen-14-one;18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,25,26,29-octazahexacyclo[20.5.2.12,5.110,14.117,21.025,28]dotriaconta-1(28),2(32),3,10(31),11,13,17,19,21(30),22(29),23,26-dodecaen-9-one

10,12-difluoro-5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,25-tetrazahexacyclo[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;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;26-methoxy-23,23-dioxo-3,23λ6-dithia-6,8,16,24,27-pentazahexacyclo[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;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,24,29-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),18,20,22,24,26-tridecaen-14-one;18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,25,26,29-octazahexacyclo[20.5.2.12,5.110,14.117,21.025,28]dotriaconta-1(28),2(32),3,10(31),11,13,17,19,21(30),22(29),23,26-dodecaen-9-one (PubChem CID 160648330) has the molecular formula C130H97F2N29O20S7 and a molecular weight of 2647.85 g/mol. Its IUPAC name is 10,12-difluoro-5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,25-tetrazahexacyclo[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;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;26-methoxy-23,23-dioxo-3,23λ6-dithia-6,8,16,24,27-pentazahexacyclo[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;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,24,29-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),18,20,22,24,26-tridecaen-14-one;18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,25,26,29-octazahexacyclo[20.5.2.12,5.110,14.117,21.025,28]dotriaconta-1(28),2(32),3,10(31),11,13,17,19,21(30),22(29),23,26-dodecaen-9-one.

Molecular Properties

Compound Name10,12-difluoro-5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,25-tetrazahexacyclo[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;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;26-methoxy-23,23-dioxo-3,23λ6-dithia-6,8,16,24,27-pentazahexacyclo[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;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,24,29-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),18,20,22,24,26-tridecaen-14-one;18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,25,26,29-octazahexacyclo[20.5.2.12,5.110,14.117,21.025,28]dotriaconta-1(28),2(32),3,10(31),11,13,17,19,21(30),22(29),23,26-dodecaen-9-one
PubChem CID160648330
Molecular FormulaC130H97F2N29O20S7
Molecular Weight2647.85 g/mol
Exact Mass2645.55
IUPAC Name10,12-difluoro-5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,25-tetrazahexacyclo[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;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;26-methoxy-23,23-dioxo-3,23λ6-dithia-6,8,16,24,27-pentazahexacyclo[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;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,24,29-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),18,20,22,24,26-tridecaen-14-one;18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,25,26,29-octazahexacyclo[20.5.2.12,5.110,14.117,21.025,28]dotriaconta-1(28),2(32),3,10(31),11,13,17,19,21(30),22(29),23,26-dodecaen-9-one
SMILESCOc1ncc2cc1NS(=O)(=O)c1cc(c(F)cc1F)C(=O)NCc1cccc(c1)-c1ccnc3ccc-2cc13.COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCCn1cc(cn1)-c1cnn3ccc-2nc13.COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cccc(c1)-c1ncnc3cc-2sc13.COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cncc(c1)-c1cnc3ccc-2cn13.COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cncc(c1)-c1ncnc3cc-2sc13
InChIInChI=1S/C29H20F2N4O4S.C26H20N6O4S.C26H19N5O4S2.C25H18N6O4S2.C24H20N8O4S/c1-39-29-26-11-19(15-34-29)17-5-6-25-21(10-17)20(7-8-32-25)18-4-2-3-16(9-18)14-33-28(36)22-12-27(40(37,38)35-26)24(31)13-23(22)30;1-36-26-22-9-19(13-30-26)18-5-6-24-28-14-23(32(24)15-18)20-7-16(10-27-12-20)11-29-25(33)17-3-2-4-21(8-17)37(34,35)31-22;1-35-26-21-10-18(13-28-26)22-11-20-24(36-22)23(30-14-29-20)16-5-2-4-15(8-16)12-27-25(32)17-6-3-7-19(9-17)37(33,34)31-21;1-35-25-20-7-16(12-28-25)21-8-19-23(36-21)22(30-13-29-19)17-5-14(9-26-11-17)10-27-24(32)15-3-2-4-18(6-15)37(33,34)31-20;1-36-24-21-10-16(11-26-24)20-5-7-32-22(29-20)19(13-28-32)17-12-27-31(14-17)8-6-25-23(33)15-3-2-4-18(9-15)37(34,35)30-21/h2-13,15,35H,14H2,1H3,(H,33,36);2-10,12-15,31H,11H2,1H3,(H,29,33);2-11,13-14,31H,12H2,1H3,(H,27,32);2-9,11-13,31H,10H2,1H3,(H,27,32);2-5,7,9-14,30H,6,8H2,1H3,(H,25,33)
InChIKeyRKBWNCKHTKBJSY-UHFFFAOYSA-N
XLogP19.35
TPSA642.49 Ų
H-Bond Donors10
H-Bond Acceptors41
Rotatable Bonds5
Heavy Atoms188
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002647.85
LogP ≤ 519.35
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1041

Analyze 10,12-difluoro-5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,25-tetrazahexacyclo[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;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;26-methoxy-23,23-dioxo-3,23λ6-dithia-6,8,16,24,27-pentazahexacyclo[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;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,24,29-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),18,20,22,24,26-tridecaen-14-one;18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,25,26,29-octazahexacyclo[20.5.2.12,5.110,14.117,21.025,28]dotriaconta-1(28),2(32),3,10(31),11,13,17,19,21(30),22(29),23,26-dodecaen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10,12-difluoro-5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,25-tetrazahexacyclo[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;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;26-methoxy-23,23-dioxo-3,23λ6-dithia-6,8,16,24,27-pentazahexacyclo[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;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,24,29-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),18,20,22,24,26-tridecaen-14-one;18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,25,26,29-octazahexacyclo[20.5.2.12,5.110,14.117,21.025,28]dotriaconta-1(28),2(32),3,10(31),11,13,17,19,21(30),22(29),23,26-dodecaen-9-one?
The IUPAC name of 10,12-difluoro-5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,25-tetrazahexacyclo[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;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;26-methoxy-23,23-dioxo-3,23λ6-dithia-6,8,16,24,27-pentazahexacyclo[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;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,24,29-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),18,20,22,24,26-tridecaen-14-one;18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,25,26,29-octazahexacyclo[20.5.2.12,5.110,14.117,21.025,28]dotriaconta-1(28),2(32),3,10(31),11,13,17,19,21(30),22(29),23,26-dodecaen-9-one (CID 160648330) is 10,12-difluoro-5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,25-tetrazahexacyclo[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;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;26-methoxy-23,23-dioxo-3,23λ6-dithia-6,8,16,24,27-pentazahexacyclo[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;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,24,29-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),18,20,22,24,26-tridecaen-14-one;18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,25,26,29-octazahexacyclo[20.5.2.12,5.110,14.117,21.025,28]dotriaconta-1(28),2(32),3,10(31),11,13,17,19,21(30),22(29),23,26-dodecaen-9-one.
What is the SMILES notation for 10,12-difluoro-5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,25-tetrazahexacyclo[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;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;26-methoxy-23,23-dioxo-3,23λ6-dithia-6,8,16,24,27-pentazahexacyclo[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;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,24,29-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),18,20,22,24,26-tridecaen-14-one;18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,25,26,29-octazahexacyclo[20.5.2.12,5.110,14.117,21.025,28]dotriaconta-1(28),2(32),3,10(31),11,13,17,19,21(30),22(29),23,26-dodecaen-9-one?
The canonical SMILES for 10,12-difluoro-5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,25-tetrazahexacyclo[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;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;26-methoxy-23,23-dioxo-3,23λ6-dithia-6,8,16,24,27-pentazahexacyclo[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;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,24,29-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),18,20,22,24,26-tridecaen-14-one;18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,25,26,29-octazahexacyclo[20.5.2.12,5.110,14.117,21.025,28]dotriaconta-1(28),2(32),3,10(31),11,13,17,19,21(30),22(29),23,26-dodecaen-9-one is COc1ncc2cc1NS(=O)(=O)c1cc(c(F)cc1F)C(=O)NCc1cccc(c1)-c1ccnc3ccc-2cc13.COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCCn1cc(cn1)-c1cnn3ccc-2nc13.COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cccc(c1)-c1ncnc3cc-2sc13.COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cncc(c1)-c1cnc3ccc-2cn13.COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cncc(c1)-c1ncnc3cc-2sc13.
What is the InChIKey of 10,12-difluoro-5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,25-tetrazahexacyclo[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;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;26-methoxy-23,23-dioxo-3,23λ6-dithia-6,8,16,24,27-pentazahexacyclo[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;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,24,29-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),18,20,22,24,26-tridecaen-14-one;18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,25,26,29-octazahexacyclo[20.5.2.12,5.110,14.117,21.025,28]dotriaconta-1(28),2(32),3,10(31),11,13,17,19,21(30),22(29),23,26-dodecaen-9-one?
The InChIKey is RKBWNCKHTKBJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20F2N4O4S.C26H20N6O4S.C26H19N5O4S2.C25H18N6O4S2.C24H20N8O4S/c1-39-29-26-11-19(15-34-29)17-5-6-25-21(10-17)20(7-8-32-25)18-4-2-3-16(9-18)14-33-28(36)22-12-27(40(37,38)35-26)24(31)13-23(22)30;1-36-26-22-9-19(13-30-26)18-5-6-24-28-14-23(32(24)15-18)20-7-16(10-27-12-20)11-29-25(33)17-3-2-4-21(8-17)37(34,35)31-22;1-35-26-21-10-18(13-28-26)22-11-20-24(36-22)23(30-14-29-20)16-5-2-4-15(8-16)12-27-25(32)17-6-3-7-19(9-17)37(33,34)31-21;1-35-25-20-7-16(12-28-25)21-8-19-23(36-21)22(30-13-29-19)17-5-14(9-26-11-17)10-27-24(32)15-3-2-4-18(6-15)37(33,34)31-20;1-36-24-21-10-16(11-26-24)20-5-7-32-22(29-20)19(13-28-32)17-12-27-31(14-17)8-6-25-23(33)15-3-2-4-18(9-15)37(34,35)30-21/h2-13,15,35H,14H2,1H3,(H,33,36);2-10,12-15,31H,11H2,1H3,(H,29,33);2-11,13-14,31H,12H2,1H3,(H,27,32);2-9,11-13,31H,10H2,1H3,(H,27,32);2-5,7,9-14,30H,6,8H2,1H3,(H,25,33).
What are the key properties of 10,12-difluoro-5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,25-tetrazahexacyclo[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;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;26-methoxy-23,23-dioxo-3,23λ6-dithia-6,8,16,24,27-pentazahexacyclo[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;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,24,29-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),18,20,22,24,26-tridecaen-14-one;18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,25,26,29-octazahexacyclo[20.5.2.12,5.110,14.117,21.025,28]dotriaconta-1(28),2(32),3,10(31),11,13,17,19,21(30),22(29),23,26-dodecaen-9-one?
10,12-difluoro-5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,25-tetrazahexacyclo[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;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;26-methoxy-23,23-dioxo-3,23λ6-dithia-6,8,16,24,27-pentazahexacyclo[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;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,24,29-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),18,20,22,24,26-tridecaen-14-one;18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,25,26,29-octazahexacyclo[20.5.2.12,5.110,14.117,21.025,28]dotriaconta-1(28),2(32),3,10(31),11,13,17,19,21(30),22(29),23,26-dodecaen-9-one has a molecular weight of 2647.85 g/mol, XLogP of 19.35, 5 rotatable bonds, 10 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for 10,12-difluoro-5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,25-tetrazahexacyclo[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;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;26-methoxy-23,23-dioxo-3,23λ6-dithia-6,8,16,24,27-pentazahexacyclo[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;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,24,29-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),18,20,22,24,26-tridecaen-14-one;18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,25,26,29-octazahexacyclo[20.5.2.12,5.110,14.117,21.025,28]dotriaconta-1(28),2(32),3,10(31),11,13,17,19,21(30),22(29),23,26-dodecaen-9-one is sourced from PubChem (CID 160648330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).