26-chloro-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-26-propan-2-yloxy-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-32-methyl-23,23-dioxo-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-32-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

C103H81ClN24O15S8 — CID 159155454

About 26-chloro-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-26-propan-2-yloxy-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-32-methyl-23,23-dioxo-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-32-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

26-chloro-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-26-propan-2-yloxy-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-32-methyl-23,23-dioxo-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-32-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 159155454) has the molecular formula C103H81ClN24O15S8 and a molecular weight of 2186.92 g/mol. Its IUPAC name is 26-chloro-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-26-propan-2-yloxy-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-32-methyl-23,23-dioxo-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-32-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 Name: 26-chloro-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-26-propan-2-yloxy-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-32-methyl-23,23-dioxo-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-32-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: 159155454
• Molecular Formula: C103H81ClN24O15S8
• Molecular Weight: 2186.92 g/mol
• Exact Mass: 2184.38
• IUPAC Name: 26-chloro-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-26-propan-2-yloxy-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-32-methyl-23,23-dioxo-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-32-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
• SMILES: CC(C)Oc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)CCCn1cc(cn1)-c1ncnc3cc-2sc13.COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)CCCn1cc(cn1)-c1ncnc3c(C)c-2sc13.COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cncc(c1)-c1ncnc3c(C)c-2sc13.O=C1NCc2cncc(c2)-c2ncnc3cc(sc23)-c2cnc(Cl)c(c2)NS(=O)(=O)c2cccc1c2
• InChI: InChI=1S/C27H24N6O4S2.C26H22N6O4S2.C26H20N6O4S2.C24H15ClN6O3S2/c1-16(2)37-27-22-10-18(12-28-27)24-11-21-26(38-24)25(30-15-29-21)19-13-31-33(14-19)8-4-7-23(34)17-5-3-6-20(9-17)39(35,36)32-22;1-15-22-25-23(29-14-28-22)18-12-30-32(13-18)8-4-7-21(33)16-5-3-6-19(9-16)38(34,35)31-20-10-17(24(15)37-25)11-27-26(20)36-2;1-14-21-24-22(31-13-30-21)17-6-15(9-27-11-17)10-28-25(33)16-4-3-5-19(7-16)38(34,35)32-20-8-18(23(14)37-24)12-29-26(20)36-2;25-23-19-6-15(11-27-23)20-7-18-22(35-20)21(30-12-29-18)16-4-13(8-26-10-16)9-28-24(32)14-2-1-3-17(5-14)36(33,34)31-19/h3,5-6,9-16,32H,4,7-8H2,1-2H3;3,5-6,9-14,31H,4,7-8H2,1-2H3;3-9,11-13,32H,10H2,1-2H3,(H,28,33);1-8,10-12,31H,9H2,(H,28,32)
• InChIKey: KJVGRYYAMKGADM-UHFFFAOYSA-N
• XLogP: 18.58
• TPSA: 520.81 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 37
• Rotatable Bonds: 4
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2186.92
LogP ≤ 5	18.58
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 26-chloro-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-26-propan-2-yloxy-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-32-methyl-23,23-dioxo-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-32-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 26-chloro-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-26-propan-2-yloxy-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-32-methyl-23,23-dioxo-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-32-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 159155454) is 26-chloro-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-26-propan-2-yloxy-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-32-methyl-23,23-dioxo-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-32-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 26-chloro-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-26-propan-2-yloxy-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-32-methyl-23,23-dioxo-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-32-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 26-chloro-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-26-propan-2-yloxy-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-32-methyl-23,23-dioxo-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-32-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 CC(C)Oc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)CCCn1cc(cn1)-c1ncnc3cc-2sc13.COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)CCCn1cc(cn1)-c1ncnc3c(C)c-2sc13.COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cncc(c1)-c1ncnc3c(C)c-2sc13.O=C1NCc2cncc(c2)-c2ncnc3cc(sc23)-c2cnc(Cl)c(c2)NS(=O)(=O)c2cccc1c2.

What is the InChIKey of 26-chloro-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-26-propan-2-yloxy-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-32-methyl-23,23-dioxo-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-32-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 KJVGRYYAMKGADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O4S2.C26H22N6O4S2.C26H20N6O4S2.C24H15ClN6O3S2/c1-16(2)37-27-22-10-18(12-28-27)24-11-21-26(38-24)25(30-15-29-21)19-13-31-33(14-19)8-4-7-23(34)17-5-3-6-20(9-17)39(35,36)32-22;1-15-22-25-23(29-14-28-22)18-12-30-32(13-18)8-4-7-21(33)16-5-3-6-19(9-16)38(34,35)31-20-10-17(24(15)37-25)11-27-26(20)36-2;1-14-21-24-22(31-13-30-21)17-6-15(9-27-11-17)10-28-25(33)16-4-3-5-19(7-16)38(34,35)32-20-8-18(23(14)37-24)12-29-26(20)36-2;25-23-19-6-15(11-27-23)20-7-18-22(35-20)21(30-12-29-18)16-4-13(8-26-10-16)9-28-24(32)14-2-1-3-17(5-14)36(33,34)31-19/h3,5-6,9-16,32H,4,7-8H2,1-2H3;3,5-6,9-14,31H,4,7-8H2,1-2H3;3-9,11-13,32H,10H2,1-2H3,(H,28,33);1-8,10-12,31H,9H2,(H,28,32).

What are the key properties of 26-chloro-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-26-propan-2-yloxy-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-32-methyl-23,23-dioxo-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-32-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?

26-chloro-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-26-propan-2-yloxy-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-32-methyl-23,23-dioxo-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-32-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 2186.92 g/mol, XLogP of 18.58, 4 rotatable bonds, 6 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 26-chloro-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-26-propan-2-yloxy-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-32-methyl-23,23-dioxo-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-32-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 159155454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).