5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,23,25-pentazahexacyclo[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

C28H21N5O4S — CID 71042066

IUPAC5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,23,25-pentazahexacyclo[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)NCc1cccc(c1)-c1ncnc3ccc-2cc13
InChIInChI=1S/C28H21N5O4S/c1-37-28-25-13-21(15-30-28)18-8-9-24-23(12-18)26(32-16-31-24)19-5-2-4-17(10-19)14-29-27(34)20-6-3-7-22(11-20)38(35,36)33-25/h2-13,15-16,33H,14H2,1H3,(H,29,34)
InChIKeyHNWJIBREVXYDFW-UHFFFAOYSA-N
MW523.57 g/mol
LogP4.41
Rot. Bonds1

About 5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,23,25-pentazahexacyclo[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-4,7,15,23,25-pentazahexacyclo[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 71042066) has the molecular formula C28H21N5O4S and a molecular weight of 523.57 g/mol. Its IUPAC name is 5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,23,25-pentazahexacyclo[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-4,7,15,23,25-pentazahexacyclo[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 CID71042066
Molecular FormulaC28H21N5O4S
Molecular Weight523.57 g/mol
Exact Mass523.13
IUPAC Name5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,23,25-pentazahexacyclo[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)NCc1cccc(c1)-c1ncnc3ccc-2cc13
InChIInChI=1S/C28H21N5O4S/c1-37-28-25-13-21(15-30-28)18-8-9-24-23(12-18)26(32-16-31-24)19-5-2-4-17(10-19)14-29-27(34)20-6-3-7-22(11-20)38(35,36)33-25/h2-13,15-16,33H,14H2,1H3,(H,29,34)
InChIKeyHNWJIBREVXYDFW-UHFFFAOYSA-N
XLogP4.41
TPSA123.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.57
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,23,25-pentazahexacyclo[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

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 5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,23,25-pentazahexacyclo[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-4,7,15,23,25-pentazahexacyclo[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 71042066) is 5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,23,25-pentazahexacyclo[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-4,7,15,23,25-pentazahexacyclo[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-4,7,15,23,25-pentazahexacyclo[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)NCc1cccc(c1)-c1ncnc3ccc-2cc13.
What is the InChIKey of 5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,23,25-pentazahexacyclo[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 HNWJIBREVXYDFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N5O4S/c1-37-28-25-13-21(15-30-28)18-8-9-24-23(12-18)26(32-16-31-24)19-5-2-4-17(10-19)14-29-27(34)20-6-3-7-22(11-20)38(35,36)33-25/h2-13,15-16,33H,14H2,1H3,(H,29,34).
What are the key properties of 5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,23,25-pentazahexacyclo[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-4,7,15,23,25-pentazahexacyclo[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 523.57 g/mol, XLogP of 4.41, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,23,25-pentazahexacyclo[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 71042066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).