19,21-difluoro-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;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(28),2(32),4,6,8,10,12,14(31),18(30),19,21,25(29)-dodecaene-17,26-dione;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-6,8,13,16,24,27-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;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,23,25-hexazahexacyclo[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

C125H86F2N30O19S9 — CID 158953584

IUPAC19,21-difluoro-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;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(28),2(32),4,6,8,10,12,14(31),18(30),19,21,25(29)-dodecaene-17,26-dione;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-6,8,13,16,24,27-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;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,23,25-hexazahexacyclo[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
SMILESCOc1ncc2cc1NS(=O)(=O)c1cc(c(F)cc1F)C(=O)NCc1cncc(c1)-c1ncnc3cc-2sc13.COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cc(ccn1)-c1ncnc3cc-2sc13.COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cncc(c1)-c1ncnc3ccc-2cc13.O=C1NCc2cncc(c2)-c2ncnc3cc(sc23)-c2c[nH]c(=O)c(c2)NS(=O)(=O)c2cccc1c2.O=C1NCc2cncc(c2)-c2ncnc3cc(sc23)-c2cncc(c2)NS(=O)(=O)c2cccc1c2
InChIInChI=1S/C27H20N6O4S.C25H16F2N6O4S2.C25H18N6O4S2.C24H16N6O4S2.C24H16N6O3S2/c1-37-27-24-10-19(14-30-27)17-5-6-23-22(9-17)25(32-15-31-23)20-7-16(11-28-13-20)12-29-26(34)18-3-2-4-21(8-18)38(35,36)33-24;1-37-25-19-3-13(10-30-25)20-6-18-23(38-20)22(32-11-31-18)14-2-12(7-28-9-14)8-29-24(34)15-4-21(39(35,36)33-19)17(27)5-16(15)26;1-35-25-20-9-16(11-28-25)21-10-19-23(36-21)22(30-13-29-19)14-5-6-26-17(7-14)12-27-24(32)15-3-2-4-18(8-15)37(33,34)31-20;31-23-14-2-1-3-17(5-14)36(33,34)30-19-6-15(11-27-24(19)32)20-7-18-22(35-20)21(29-12-28-18)16-4-13(9-26-23)8-25-10-16;31-24-15-2-1-3-19(6-15)35(32,33)30-18-5-16(10-26-12-18)21-7-20-23(34-21)22(29-13-28-20)17-4-14(9-27-24)8-25-11-17/h2-11,13-15,33H,12H2,1H3,(H,29,34);2-7,9-11,33H,8H2,1H3,(H,29,34);2-11,13,31H,12H2,1H3,(H,27,32);1-8,10-12,30H,9H2,(H,26,31)(H,27,32);1-8,10-13,30H,9H2,(H,27,31)
InChIKeyJLSQFKOWCJCVLX-UHFFFAOYSA-N
MW2638.85 g/mol
LogP18.83
Rot. Bonds3

About 19,21-difluoro-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;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(28),2(32),4,6,8,10,12,14(31),18(30),19,21,25(29)-dodecaene-17,26-dione;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-6,8,13,16,24,27-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;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,23,25-hexazahexacyclo[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

19,21-difluoro-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;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(28),2(32),4,6,8,10,12,14(31),18(30),19,21,25(29)-dodecaene-17,26-dione;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-6,8,13,16,24,27-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;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,23,25-hexazahexacyclo[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 (PubChem CID 158953584) has the molecular formula C125H86F2N30O19S9 and a molecular weight of 2638.85 g/mol. Its IUPAC name is 19,21-difluoro-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;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(28),2(32),4,6,8,10,12,14(31),18(30),19,21,25(29)-dodecaene-17,26-dione;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-6,8,13,16,24,27-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;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,23,25-hexazahexacyclo[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.

Molecular Properties

Compound Name19,21-difluoro-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;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(28),2(32),4,6,8,10,12,14(31),18(30),19,21,25(29)-dodecaene-17,26-dione;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-6,8,13,16,24,27-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;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,23,25-hexazahexacyclo[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
PubChem CID158953584
Molecular FormulaC125H86F2N30O19S9
Molecular Weight2638.85 g/mol
Exact Mass2636.41
IUPAC Name19,21-difluoro-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;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(28),2(32),4,6,8,10,12,14(31),18(30),19,21,25(29)-dodecaene-17,26-dione;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-6,8,13,16,24,27-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;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,23,25-hexazahexacyclo[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
SMILESCOc1ncc2cc1NS(=O)(=O)c1cc(c(F)cc1F)C(=O)NCc1cncc(c1)-c1ncnc3cc-2sc13.COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cc(ccn1)-c1ncnc3cc-2sc13.COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cncc(c1)-c1ncnc3ccc-2cc13.O=C1NCc2cncc(c2)-c2ncnc3cc(sc23)-c2c[nH]c(=O)c(c2)NS(=O)(=O)c2cccc1c2.O=C1NCc2cncc(c2)-c2ncnc3cc(sc23)-c2cncc(c2)NS(=O)(=O)c2cccc1c2
InChIInChI=1S/C27H20N6O4S.C25H16F2N6O4S2.C25H18N6O4S2.C24H16N6O4S2.C24H16N6O3S2/c1-37-27-24-10-19(14-30-27)17-5-6-23-22(9-17)25(32-15-31-23)20-7-16(11-28-13-20)12-29-26(34)18-3-2-4-21(8-18)38(35,36)33-24;1-37-25-19-3-13(10-30-25)20-6-18-23(38-20)22(32-11-31-18)14-2-12(7-28-9-14)8-29-24(34)15-4-21(39(35,36)33-19)17(27)5-16(15)26;1-35-25-20-9-16(11-28-25)21-10-19-23(36-21)22(30-13-29-19)14-5-6-26-17(7-14)12-27-24(32)15-3-2-4-18(8-15)37(33,34)31-20;31-23-14-2-1-3-17(5-14)36(33,34)30-19-6-15(11-27-24(19)32)20-7-18-22(35-20)21(29-12-28-18)16-4-13(9-26-23)8-25-10-16;31-24-15-2-1-3-19(6-15)35(32,33)30-18-5-16(10-26-12-18)21-7-20-23(34-21)22(29-13-28-20)17-4-14(9-27-24)8-25-11-17/h2-11,13-15,33H,12H2,1H3,(H,29,34);2-7,9-11,33H,8H2,1H3,(H,29,34);2-11,13,31H,12H2,1H3,(H,27,32);1-8,10-12,30H,9H2,(H,26,31)(H,27,32);1-8,10-13,30H,9H2,(H,27,31)
InChIKeyJLSQFKOWCJCVLX-UHFFFAOYSA-N
XLogP18.83
TPSA681.81 Ų
H-Bond Donors11
H-Bond Acceptors42
Rotatable Bonds3
Heavy Atoms185
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002638.85
LogP ≤ 518.83
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1042

Analyze 19,21-difluoro-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;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(28),2(32),4,6,8,10,12,14(31),18(30),19,21,25(29)-dodecaene-17,26-dione;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-6,8,13,16,24,27-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;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,23,25-hexazahexacyclo[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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 19,21-difluoro-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;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(28),2(32),4,6,8,10,12,14(31),18(30),19,21,25(29)-dodecaene-17,26-dione;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-6,8,13,16,24,27-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;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,23,25-hexazahexacyclo[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?
The IUPAC name of 19,21-difluoro-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;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(28),2(32),4,6,8,10,12,14(31),18(30),19,21,25(29)-dodecaene-17,26-dione;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-6,8,13,16,24,27-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;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,23,25-hexazahexacyclo[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 (CID 158953584) is 19,21-difluoro-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;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(28),2(32),4,6,8,10,12,14(31),18(30),19,21,25(29)-dodecaene-17,26-dione;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-6,8,13,16,24,27-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;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,23,25-hexazahexacyclo[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.
What is the SMILES notation for 19,21-difluoro-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;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(28),2(32),4,6,8,10,12,14(31),18(30),19,21,25(29)-dodecaene-17,26-dione;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-6,8,13,16,24,27-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;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,23,25-hexazahexacyclo[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?
The canonical SMILES for 19,21-difluoro-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;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(28),2(32),4,6,8,10,12,14(31),18(30),19,21,25(29)-dodecaene-17,26-dione;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-6,8,13,16,24,27-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;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,23,25-hexazahexacyclo[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 is COc1ncc2cc1NS(=O)(=O)c1cc(c(F)cc1F)C(=O)NCc1cncc(c1)-c1ncnc3cc-2sc13.COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cc(ccn1)-c1ncnc3cc-2sc13.COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cncc(c1)-c1ncnc3ccc-2cc13.O=C1NCc2cncc(c2)-c2ncnc3cc(sc23)-c2c[nH]c(=O)c(c2)NS(=O)(=O)c2cccc1c2.O=C1NCc2cncc(c2)-c2ncnc3cc(sc23)-c2cncc(c2)NS(=O)(=O)c2cccc1c2.
What is the InChIKey of 19,21-difluoro-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;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(28),2(32),4,6,8,10,12,14(31),18(30),19,21,25(29)-dodecaene-17,26-dione;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-6,8,13,16,24,27-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;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,23,25-hexazahexacyclo[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?
The InChIKey is JLSQFKOWCJCVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N6O4S.C25H16F2N6O4S2.C25H18N6O4S2.C24H16N6O4S2.C24H16N6O3S2/c1-37-27-24-10-19(14-30-27)17-5-6-23-22(9-17)25(32-15-31-23)20-7-16(11-28-13-20)12-29-26(34)18-3-2-4-21(8-18)38(35,36)33-24;1-37-25-19-3-13(10-30-25)20-6-18-23(38-20)22(32-11-31-18)14-2-12(7-28-9-14)8-29-24(34)15-4-21(39(35,36)33-19)17(27)5-16(15)26;1-35-25-20-9-16(11-28-25)21-10-19-23(36-21)22(30-13-29-19)14-5-6-26-17(7-14)12-27-24(32)15-3-2-4-18(8-15)37(33,34)31-20;31-23-14-2-1-3-17(5-14)36(33,34)30-19-6-15(11-27-24(19)32)20-7-18-22(35-20)21(29-12-28-18)16-4-13(9-26-23)8-25-10-16;31-24-15-2-1-3-19(6-15)35(32,33)30-18-5-16(10-26-12-18)21-7-20-23(34-21)22(29-13-28-20)17-4-14(9-27-24)8-25-11-17/h2-11,13-15,33H,12H2,1H3,(H,29,34);2-7,9-11,33H,8H2,1H3,(H,29,34);2-11,13,31H,12H2,1H3,(H,27,32);1-8,10-12,30H,9H2,(H,26,31)(H,27,32);1-8,10-13,30H,9H2,(H,27,31).
What are the key properties of 19,21-difluoro-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;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(28),2(32),4,6,8,10,12,14(31),18(30),19,21,25(29)-dodecaene-17,26-dione;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-6,8,13,16,24,27-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;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,23,25-hexazahexacyclo[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?
19,21-difluoro-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;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(28),2(32),4,6,8,10,12,14(31),18(30),19,21,25(29)-dodecaene-17,26-dione;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-6,8,13,16,24,27-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;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,23,25-hexazahexacyclo[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 has a molecular weight of 2638.85 g/mol, XLogP of 18.83, 3 rotatable bonds, 11 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for 19,21-difluoro-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;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(28),2(32),4,6,8,10,12,14(31),18(30),19,21,25(29)-dodecaene-17,26-dione;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-6,8,13,16,24,27-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;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,23,25-hexazahexacyclo[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 is sourced from PubChem (CID 158953584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).