5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,24,25,28-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(29),23,26-tridecaen-14-one

C26H20N6O4S — CID 71042059

IUPAC5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,24,25,28-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(29),23,26-tridecaen-14-one
SMILESCOc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cccc(c1)-c1cnn3ccc-2nc13
InChIInChI=1S/C26H20N6O4S/c1-36-26-23-12-19(14-28-26)22-8-9-32-24(30-22)21(15-29-32)17-5-2-4-16(10-17)13-27-25(33)18-6-3-7-20(11-18)37(34,35)31-23/h2-12,14-15,31H,13H2,1H3,(H,27,33)
InChIKeyXDMMNOMHFKNRTQ-UHFFFAOYSA-N
MW512.55 g/mol
LogP3.51
Rot. Bonds1

About 5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,24,25,28-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(29),23,26-tridecaen-14-one

5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,24,25,28-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(29),23,26-tridecaen-14-one (PubChem CID 71042059) has the molecular formula C26H20N6O4S and a molecular weight of 512.55 g/mol. Its IUPAC name is 5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,24,25,28-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(29),23,26-tridecaen-14-one.

Molecular Properties

Compound Name5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,24,25,28-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(29),23,26-tridecaen-14-one
PubChem CID71042059
Molecular FormulaC26H20N6O4S
Molecular Weight512.55 g/mol
Exact Mass512.13
IUPAC Name5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,24,25,28-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(29),23,26-tridecaen-14-one
SMILESCOc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cccc(c1)-c1cnn3ccc-2nc13
InChIInChI=1S/C26H20N6O4S/c1-36-26-23-12-19(14-28-26)22-8-9-32-24(30-22)21(15-29-32)17-5-2-4-16(10-17)13-27-25(33)18-6-3-7-20(11-18)37(34,35)31-23/h2-12,14-15,31H,13H2,1H3,(H,27,33)
InChIKeyXDMMNOMHFKNRTQ-UHFFFAOYSA-N
XLogP3.51
TPSA127.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.55
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,24,25,28-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(29),23,26-tridecaen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,24,25,28-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(29),23,26-tridecaen-14-one?
The IUPAC name of 5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,24,25,28-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(29),23,26-tridecaen-14-one (CID 71042059) is 5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,24,25,28-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(29),23,26-tridecaen-14-one.
What is the SMILES notation for 5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,24,25,28-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(29),23,26-tridecaen-14-one?
The canonical SMILES for 5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,24,25,28-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(29),23,26-tridecaen-14-one is COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cccc(c1)-c1cnn3ccc-2nc13.
What is the InChIKey of 5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,24,25,28-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(29),23,26-tridecaen-14-one?
The InChIKey is XDMMNOMHFKNRTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N6O4S/c1-36-26-23-12-19(14-28-26)22-8-9-32-24(30-22)21(15-29-32)17-5-2-4-16(10-17)13-27-25(33)18-6-3-7-20(11-18)37(34,35)31-23/h2-12,14-15,31H,13H2,1H3,(H,27,33).
What are the key properties of 5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,24,25,28-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(29),23,26-tridecaen-14-one?
5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,24,25,28-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(29),23,26-tridecaen-14-one has a molecular weight of 512.55 g/mol, XLogP of 3.51, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,24,25,28-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(29),23,26-tridecaen-14-one is sourced from PubChem (CID 71042059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).