18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,26,28,29-octazahexacyclo[20.5.2.12,5.110,14.117,21.025,28]dotriaconta-1(27),2(32),3,10(31),11,13,17,19,21(30),22(29),23,25-dodecaen-9-one

C24H20N8O4S — CID 71041787

IUPAC18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,26,28,29-octazahexacyclo[20.5.2.12,5.110,14.117,21.025,28]dotriaconta-1(27),2(32),3,10(31),11,13,17,19,21(30),22(29),23,25-dodecaen-9-one
SMILESCOc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCCn1cc(cn1)-c1cnc3ccc-2nn13
InChIInChI=1S/C24H20N8O4S/c1-36-24-20-10-16(11-27-24)19-5-6-22-26-13-21(32(22)29-19)17-12-28-31(14-17)8-7-25-23(33)15-3-2-4-18(9-15)37(34,35)30-20/h2-6,9-14,30H,7-8H2,1H3,(H,25,33)
InChIKeyOZQZVZQHOKSNJE-UHFFFAOYSA-N
MW516.54 g/mol
LogP2.21
Rot. Bonds1

About 18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,26,28,29-octazahexacyclo[20.5.2.12,5.110,14.117,21.025,28]dotriaconta-1(27),2(32),3,10(31),11,13,17,19,21(30),22(29),23,25-dodecaen-9-one

18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,26,28,29-octazahexacyclo[20.5.2.12,5.110,14.117,21.025,28]dotriaconta-1(27),2(32),3,10(31),11,13,17,19,21(30),22(29),23,25-dodecaen-9-one (PubChem CID 71041787) has the molecular formula C24H20N8O4S and a molecular weight of 516.54 g/mol. Its IUPAC name is 18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,26,28,29-octazahexacyclo[20.5.2.12,5.110,14.117,21.025,28]dotriaconta-1(27),2(32),3,10(31),11,13,17,19,21(30),22(29),23,25-dodecaen-9-one.

Molecular Properties

Compound Name18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,26,28,29-octazahexacyclo[20.5.2.12,5.110,14.117,21.025,28]dotriaconta-1(27),2(32),3,10(31),11,13,17,19,21(30),22(29),23,25-dodecaen-9-one
PubChem CID71041787
Molecular FormulaC24H20N8O4S
Molecular Weight516.54 g/mol
Exact Mass516.13
IUPAC Name18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,26,28,29-octazahexacyclo[20.5.2.12,5.110,14.117,21.025,28]dotriaconta-1(27),2(32),3,10(31),11,13,17,19,21(30),22(29),23,25-dodecaen-9-one
SMILESCOc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCCn1cc(cn1)-c1cnc3ccc-2nn13
InChIInChI=1S/C24H20N8O4S/c1-36-24-20-10-16(11-27-24)19-5-6-22-26-13-21(32(22)29-19)17-12-28-31(14-17)8-7-25-23(33)15-3-2-4-18(9-15)37(34,35)30-20/h2-6,9-14,30H,7-8H2,1H3,(H,25,33)
InChIKeyOZQZVZQHOKSNJE-UHFFFAOYSA-N
XLogP2.21
TPSA145.40 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.54
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,26,28,29-octazahexacyclo[20.5.2.12,5.110,14.117,21.025,28]dotriaconta-1(27),2(32),3,10(31),11,13,17,19,21(30),22(29),23,25-dodecaen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,26,28,29-octazahexacyclo[20.5.2.12,5.110,14.117,21.025,28]dotriaconta-1(27),2(32),3,10(31),11,13,17,19,21(30),22(29),23,25-dodecaen-9-one?
The IUPAC name of 18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,26,28,29-octazahexacyclo[20.5.2.12,5.110,14.117,21.025,28]dotriaconta-1(27),2(32),3,10(31),11,13,17,19,21(30),22(29),23,25-dodecaen-9-one (CID 71041787) is 18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,26,28,29-octazahexacyclo[20.5.2.12,5.110,14.117,21.025,28]dotriaconta-1(27),2(32),3,10(31),11,13,17,19,21(30),22(29),23,25-dodecaen-9-one.
What is the SMILES notation for 18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,26,28,29-octazahexacyclo[20.5.2.12,5.110,14.117,21.025,28]dotriaconta-1(27),2(32),3,10(31),11,13,17,19,21(30),22(29),23,25-dodecaen-9-one?
The canonical SMILES for 18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,26,28,29-octazahexacyclo[20.5.2.12,5.110,14.117,21.025,28]dotriaconta-1(27),2(32),3,10(31),11,13,17,19,21(30),22(29),23,25-dodecaen-9-one is COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCCn1cc(cn1)-c1cnc3ccc-2nn13.
What is the InChIKey of 18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,26,28,29-octazahexacyclo[20.5.2.12,5.110,14.117,21.025,28]dotriaconta-1(27),2(32),3,10(31),11,13,17,19,21(30),22(29),23,25-dodecaen-9-one?
The InChIKey is OZQZVZQHOKSNJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N8O4S/c1-36-24-20-10-16(11-27-24)19-5-6-22-26-13-21(32(22)29-19)17-12-28-31(14-17)8-7-25-23(33)15-3-2-4-18(9-15)37(34,35)30-20/h2-6,9-14,30H,7-8H2,1H3,(H,25,33).
What are the key properties of 18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,26,28,29-octazahexacyclo[20.5.2.12,5.110,14.117,21.025,28]dotriaconta-1(27),2(32),3,10(31),11,13,17,19,21(30),22(29),23,25-dodecaen-9-one?
18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,26,28,29-octazahexacyclo[20.5.2.12,5.110,14.117,21.025,28]dotriaconta-1(27),2(32),3,10(31),11,13,17,19,21(30),22(29),23,25-dodecaen-9-one has a molecular weight of 516.54 g/mol, XLogP of 2.21, 1 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,26,28,29-octazahexacyclo[20.5.2.12,5.110,14.117,21.025,28]dotriaconta-1(27),2(32),3,10(31),11,13,17,19,21(30),22(29),23,25-dodecaen-9-one is sourced from PubChem (CID 71041787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).