5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,23,25-hexazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22,24,26(30),27-tetradecaen-14-one

C27H20N6O4S — CID 71041625

IUPAC5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,23,25-hexazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22,24,26(30),27-tetradecaen-14-one
SMILESCOc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cncc(c1)-c1ncnc3ccc-2cc13
InChIInChI=1S/C27H20N6O4S/c1-37-27-24-10-19(14-30-27)17-5-6-23-22(9-17)25(32-15-31-23)20-7-16(11-28-13-20)12-29-26(34)18-3-2-4-21(8-18)38(35,36)33-24/h2-11,13-15,33H,12H2,1H3,(H,29,34)
InChIKeyCLUPBYKXRIWQCL-UHFFFAOYSA-N
MW524.56 g/mol
LogP3.81
Rot. Bonds1

About 5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,23,25-hexazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22,24,26(30),27-tetradecaen-14-one

5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,23,25-hexazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22,24,26(30),27-tetradecaen-14-one (PubChem CID 71041625) has the molecular formula C27H20N6O4S and a molecular weight of 524.56 g/mol. Its IUPAC name is 5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,23,25-hexazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22,24,26(30),27-tetradecaen-14-one.

Molecular Properties

Compound Name5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,23,25-hexazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22,24,26(30),27-tetradecaen-14-one
PubChem CID71041625
Molecular FormulaC27H20N6O4S
Molecular Weight524.56 g/mol
Exact Mass524.13
IUPAC Name5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,23,25-hexazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22,24,26(30),27-tetradecaen-14-one
SMILESCOc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cncc(c1)-c1ncnc3ccc-2cc13
InChIInChI=1S/C27H20N6O4S/c1-37-27-24-10-19(14-30-27)17-5-6-23-22(9-17)25(32-15-31-23)20-7-16(11-28-13-20)12-29-26(34)18-3-2-4-21(8-18)38(35,36)33-24/h2-11,13-15,33H,12H2,1H3,(H,29,34)
InChIKeyCLUPBYKXRIWQCL-UHFFFAOYSA-N
XLogP3.81
TPSA136.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.56
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,23,25-hexazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22,24,26(30),27-tetradecaen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,23,25-hexazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22,24,26(30),27-tetradecaen-14-one?
The IUPAC name of 5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,23,25-hexazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22,24,26(30),27-tetradecaen-14-one (CID 71041625) is 5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,23,25-hexazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22,24,26(30),27-tetradecaen-14-one.
What is the SMILES notation for 5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,23,25-hexazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22,24,26(30),27-tetradecaen-14-one?
The canonical SMILES for 5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,23,25-hexazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22,24,26(30),27-tetradecaen-14-one is COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cncc(c1)-c1ncnc3ccc-2cc13.
What is the InChIKey of 5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,23,25-hexazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22,24,26(30),27-tetradecaen-14-one?
The InChIKey is CLUPBYKXRIWQCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N6O4S/c1-37-27-24-10-19(14-30-27)17-5-6-23-22(9-17)25(32-15-31-23)20-7-16(11-28-13-20)12-29-26(34)18-3-2-4-21(8-18)38(35,36)33-24/h2-11,13-15,33H,12H2,1H3,(H,29,34).
What are the key properties of 5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,23,25-hexazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22,24,26(30),27-tetradecaen-14-one?
5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,23,25-hexazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22,24,26(30),27-tetradecaen-14-one has a molecular weight of 524.56 g/mol, XLogP of 3.81, 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-4,7,15,19,23,25-hexazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22,24,26(30),27-tetradecaen-14-one is sourced from PubChem (CID 71041625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).