19-fluoro-26-methoxy-23,23-dioxo-3,23λ6-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-3,23λ6-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-3,23λ6-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-3,23λ6-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

C108H87FN22O16S8 — CID 158811028

IUPAC19-fluoro-26-methoxy-23,23-dioxo-3,23λ6-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-3,23λ6-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-3,23λ6-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-3,23λ6-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)c1ccc(F)c(c1)C(=O)NCc1cncc(c1)-c1ccnc3cc-2sc13.COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)CCCn1cc(cn1)-c1nc(C(C)C)nc3cc-2sc13.COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cncc(c1)-c1ccnc3cc-2sc13.COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cncc(c1)-c1nc(C(C)C)nc3cc-2sc13
InChIInChI=1S/C28H26N6O4S2.C28H24N6O4S2.C26H18FN5O4S2.C26H19N5O4S2/c1-16(2)27-31-21-12-24-18-11-22(28(38-3)29-13-18)33-40(36,37)20-7-4-6-17(10-20)23(35)8-5-9-34-15-19(14-30-34)25(32-27)26(21)39-24;1-15(2)26-32-21-10-23-18-9-22(28(38-3)31-14-18)34-40(36,37)20-6-4-5-17(8-20)27(35)30-12-16-7-19(13-29-11-16)24(33-26)25(21)39-23;1-36-26-22-7-16(13-31-26)23-9-21-24(37-23)18(4-5-29-21)15-6-14(10-28-12-15)11-30-25(33)19-8-17(2-3-20(19)27)38(34,35)32-22;1-35-26-22-9-18(14-30-26)23-10-21-24(36-23)20(5-6-28-21)17-7-15(11-27-13-17)12-29-25(32)16-3-2-4-19(8-16)37(33,34)31-22/h4,6-7,10-16,33H,5,8-9H2,1-3H3;4-11,13-15,34H,12H2,1-3H3,(H,30,35);2-10,12-13,32H,11H2,1H3,(H,30,33);2-11,13-14,31H,12H2,1H3,(H,29,32)
InChIKeyIURMQSALDYRRHE-UHFFFAOYSA-N
MW2224.56 g/mol
LogP19.60
Rot. Bonds6

About 19-fluoro-26-methoxy-23,23-dioxo-3,23λ6-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-3,23λ6-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-3,23λ6-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-3,23λ6-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-6,12,16,24,27-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-3,23λ6-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-3,23λ6-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-3,23λ6-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 158811028) has the molecular formula C108H87FN22O16S8 and a molecular weight of 2224.56 g/mol. Its IUPAC name is 19-fluoro-26-methoxy-23,23-dioxo-3,23λ6-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-3,23λ6-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-3,23λ6-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-3,23λ6-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 Name19-fluoro-26-methoxy-23,23-dioxo-3,23λ6-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-3,23λ6-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-3,23λ6-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-3,23λ6-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 CID158811028
Molecular FormulaC108H87FN22O16S8
Molecular Weight2224.56 g/mol
Exact Mass2222.44
IUPAC Name19-fluoro-26-methoxy-23,23-dioxo-3,23λ6-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-3,23λ6-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-3,23λ6-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-3,23λ6-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)c1ccc(F)c(c1)C(=O)NCc1cncc(c1)-c1ccnc3cc-2sc13.COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)CCCn1cc(cn1)-c1nc(C(C)C)nc3cc-2sc13.COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cncc(c1)-c1ccnc3cc-2sc13.COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cncc(c1)-c1nc(C(C)C)nc3cc-2sc13
InChIInChI=1S/C28H26N6O4S2.C28H24N6O4S2.C26H18FN5O4S2.C26H19N5O4S2/c1-16(2)27-31-21-12-24-18-11-22(28(38-3)29-13-18)33-40(36,37)20-7-4-6-17(10-20)23(35)8-5-9-34-15-19(14-30-34)25(32-27)26(21)39-24;1-15(2)26-32-21-10-23-18-9-22(28(38-3)31-14-18)34-40(36,37)20-6-4-5-17(8-20)27(35)30-12-16-7-19(13-29-11-16)24(33-26)25(21)39-23;1-36-26-22-7-16(13-31-26)23-9-21-24(37-23)18(4-5-29-21)15-6-14(10-28-12-15)11-30-25(33)19-8-17(2-3-20(19)27)38(34,35)32-22;1-35-26-22-9-18(14-30-26)23-10-21-24(36-23)20(5-6-28-21)17-7-15(11-27-13-17)12-29-25(32)16-3-2-4-19(8-16)37(33,34)31-22/h4,6-7,10-16,33H,5,8-9H2,1-3H3;4-11,13-15,34H,12H2,1-3H3,(H,30,35);2-10,12-13,32H,11H2,1H3,(H,30,33);2-11,13-14,31H,12H2,1H3,(H,29,32)
InChIKeyIURMQSALDYRRHE-UHFFFAOYSA-N
XLogP19.60
TPSA511.36 Ų
H-Bond Donors7
H-Bond Acceptors35
Rotatable Bonds6
Heavy Atoms155
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002224.56
LogP ≤ 519.60
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1035

Analyze 19-fluoro-26-methoxy-23,23-dioxo-3,23λ6-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-3,23λ6-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-3,23λ6-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-3,23λ6-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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Launch Full Analysis

Related Compounds

Aum-302
CID 71041971
26-Methoxy-32-methyl-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
CID 71041771
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
CID 71042083
18-Fluoro-25-methoxy-22,22-dioxo-3,22lambda6,30-trithia-6,8,15,23,26-pentazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,10,12,17,19,21(29),24,26-dodecaen-16-one
CID 71042086
21-Fluoro-26-methoxy-23,23-dioxo-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 71041790
19,21-Difluoro-26-methoxy-23,23-dioxo-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 71042027
19-Fluoro-26-methoxy-23,23-dioxo-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),18,20,22(30),25,27-tridecaen-17-one
CID 71042042
CID 160017984
CID 160017984
CID 160995352
CID 160995352
26-Methoxy-7-methyl-23,23-dioxo-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 71041770
23,23-Dioxo-26-propan-2-yloxy-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
CID 71041772
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 71041785

Frequently Asked Questions

What is the IUPAC name of 19-fluoro-26-methoxy-23,23-dioxo-3,23λ6-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-3,23λ6-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-3,23λ6-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-3,23λ6-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 19-fluoro-26-methoxy-23,23-dioxo-3,23λ6-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-3,23λ6-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-3,23λ6-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-3,23λ6-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 158811028) is 19-fluoro-26-methoxy-23,23-dioxo-3,23λ6-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-3,23λ6-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-3,23λ6-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-3,23λ6-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 19-fluoro-26-methoxy-23,23-dioxo-3,23λ6-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-3,23λ6-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-3,23λ6-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-3,23λ6-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 19-fluoro-26-methoxy-23,23-dioxo-3,23λ6-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-3,23λ6-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-3,23λ6-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-3,23λ6-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)c1ccc(F)c(c1)C(=O)NCc1cncc(c1)-c1ccnc3cc-2sc13.COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)CCCn1cc(cn1)-c1nc(C(C)C)nc3cc-2sc13.COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cncc(c1)-c1ccnc3cc-2sc13.COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cncc(c1)-c1nc(C(C)C)nc3cc-2sc13.
What is the InChIKey of 19-fluoro-26-methoxy-23,23-dioxo-3,23λ6-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-3,23λ6-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-3,23λ6-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-3,23λ6-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 IURMQSALDYRRHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O4S2.C28H24N6O4S2.C26H18FN5O4S2.C26H19N5O4S2/c1-16(2)27-31-21-12-24-18-11-22(28(38-3)29-13-18)33-40(36,37)20-7-4-6-17(10-20)23(35)8-5-9-34-15-19(14-30-34)25(32-27)26(21)39-24;1-15(2)26-32-21-10-23-18-9-22(28(38-3)31-14-18)34-40(36,37)20-6-4-5-17(8-20)27(35)30-12-16-7-19(13-29-11-16)24(33-26)25(21)39-23;1-36-26-22-7-16(13-31-26)23-9-21-24(37-23)18(4-5-29-21)15-6-14(10-28-12-15)11-30-25(33)19-8-17(2-3-20(19)27)38(34,35)32-22;1-35-26-22-9-18(14-30-26)23-10-21-24(36-23)20(5-6-28-21)17-7-15(11-27-13-17)12-29-25(32)16-3-2-4-19(8-16)37(33,34)31-22/h4,6-7,10-16,33H,5,8-9H2,1-3H3;4-11,13-15,34H,12H2,1-3H3,(H,30,35);2-10,12-13,32H,11H2,1H3,(H,30,33);2-11,13-14,31H,12H2,1H3,(H,29,32).
What are the key properties of 19-fluoro-26-methoxy-23,23-dioxo-3,23λ6-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-3,23λ6-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-3,23λ6-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-3,23λ6-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-6,12,16,24,27-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-3,23λ6-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-3,23λ6-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-3,23λ6-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 2224.56 g/mol, XLogP of 19.60, 6 rotatable bonds, 7 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 19-fluoro-26-methoxy-23,23-dioxo-3,23λ6-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-3,23λ6-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-3,23λ6-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-3,23λ6-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 158811028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).