26-methoxy-23,23-dioxo-23λ6-thia-6,12,16,24,27,32-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2,4(9),5,7,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one

C26H20N6O4S — CID 71041956

IUPAC26-methoxy-23,23-dioxo-23λ6-thia-6,12,16,24,27,32-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2,4(9),5,7,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one
SMILESCOc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cncc(c1)-c1ccnc3[nH]c-2cc13
InChIInChI=1S/C26H20N6O4S/c1-36-26-23-9-18(14-30-26)22-10-21-20(5-6-28-24(21)31-22)17-7-15(11-27-13-17)12-29-25(33)16-3-2-4-19(8-16)37(34,35)32-23/h2-11,13-14,32H,12H2,1H3,(H,28,31)(H,29,33)
InChIKeySQWHREVAYAPSGG-UHFFFAOYSA-N
MW512.55 g/mol
LogP3.74
Rot. Bonds1

About 26-methoxy-23,23-dioxo-23λ6-thia-6,12,16,24,27,32-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2,4(9),5,7,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one

26-methoxy-23,23-dioxo-23λ6-thia-6,12,16,24,27,32-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2,4(9),5,7,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one (PubChem CID 71041956) has the molecular formula C26H20N6O4S and a molecular weight of 512.55 g/mol. Its IUPAC name is 26-methoxy-23,23-dioxo-23λ6-thia-6,12,16,24,27,32-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2,4(9),5,7,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one.

Molecular Properties

Compound Name26-methoxy-23,23-dioxo-23λ6-thia-6,12,16,24,27,32-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2,4(9),5,7,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one
PubChem CID71041956
Molecular FormulaC26H20N6O4S
Molecular Weight512.55 g/mol
Exact Mass512.13
IUPAC Name26-methoxy-23,23-dioxo-23λ6-thia-6,12,16,24,27,32-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2,4(9),5,7,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one
SMILESCOc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cncc(c1)-c1ccnc3[nH]c-2cc13
InChIInChI=1S/C26H20N6O4S/c1-36-26-23-9-18(14-30-26)22-10-21-20(5-6-28-24(21)31-22)17-7-15(11-27-13-17)12-29-25(33)16-3-2-4-19(8-16)37(34,35)32-23/h2-11,13-14,32H,12H2,1H3,(H,28,31)(H,29,33)
InChIKeySQWHREVAYAPSGG-UHFFFAOYSA-N
XLogP3.74
TPSA138.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.55
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 26-methoxy-23,23-dioxo-23λ6-thia-6,12,16,24,27,32-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2,4(9),5,7,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 26-methoxy-23,23-dioxo-23λ6-thia-6,12,16,24,27,32-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2,4(9),5,7,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one?
The IUPAC name of 26-methoxy-23,23-dioxo-23λ6-thia-6,12,16,24,27,32-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2,4(9),5,7,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one (CID 71041956) is 26-methoxy-23,23-dioxo-23λ6-thia-6,12,16,24,27,32-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2,4(9),5,7,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one.
What is the SMILES notation for 26-methoxy-23,23-dioxo-23λ6-thia-6,12,16,24,27,32-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2,4(9),5,7,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one?
The canonical SMILES for 26-methoxy-23,23-dioxo-23λ6-thia-6,12,16,24,27,32-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2,4(9),5,7,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one is COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cncc(c1)-c1ccnc3[nH]c-2cc13.
What is the InChIKey of 26-methoxy-23,23-dioxo-23λ6-thia-6,12,16,24,27,32-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2,4(9),5,7,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one?
The InChIKey is SQWHREVAYAPSGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N6O4S/c1-36-26-23-9-18(14-30-26)22-10-21-20(5-6-28-24(21)31-22)17-7-15(11-27-13-17)12-29-25(33)16-3-2-4-19(8-16)37(34,35)32-23/h2-11,13-14,32H,12H2,1H3,(H,28,31)(H,29,33).
What are the key properties of 26-methoxy-23,23-dioxo-23λ6-thia-6,12,16,24,27,32-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2,4(9),5,7,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one?
26-methoxy-23,23-dioxo-23λ6-thia-6,12,16,24,27,32-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2,4(9),5,7,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one has a molecular weight of 512.55 g/mol, XLogP of 3.74, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 26-methoxy-23,23-dioxo-23λ6-thia-6,12,16,24,27,32-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2,4(9),5,7,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one is sourced from PubChem (CID 71041956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).