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

C26H19N5O4S2 — CID 71042024

IUPAC26-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
SMILESCOc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cccc(c1)-c1ncnc3cc-2sc13
InChIInChI=1S/C26H19N5O4S2/c1-35-26-21-10-18(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/h2-11,13-14,31H,12H2,1H3,(H,27,32)
InChIKeyGAYLCUTUNZYVAU-UHFFFAOYSA-N
MW529.60 g/mol
LogP4.47
Rot. Bonds1

About 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

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 (PubChem CID 71042024) has the molecular formula C26H19N5O4S2 and a molecular weight of 529.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name26-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
PubChem CID71042024
Molecular FormulaC26H19N5O4S2
Molecular Weight529.60 g/mol
Exact Mass529.09
IUPAC Name26-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
SMILESCOc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cccc(c1)-c1ncnc3cc-2sc13
InChIInChI=1S/C26H19N5O4S2/c1-35-26-21-10-18(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/h2-11,13-14,31H,12H2,1H3,(H,27,32)
InChIKeyGAYLCUTUNZYVAU-UHFFFAOYSA-N
XLogP4.47
TPSA123.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.60
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 71042024) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cccc(c1)-c1ncnc3cc-2sc13.
What is the InChIKey of 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?
The InChIKey is GAYLCUTUNZYVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N5O4S2/c1-35-26-21-10-18(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/h2-11,13-14,31H,12H2,1H3,(H,27,32).
What are the key properties of 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?
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 has a molecular weight of 529.60 g/mol, XLogP of 4.47, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71042024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).