18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,26,28-heptazahexacyclo[20.6.2.12,5.110,14.117,21.025,29]tritriaconta-1(28),2(33),3,10(32),11,13,17,19,21(31),22(30),23,25(29),26-tridecaen-9-one

C26H21N7O4S — CID 71042078

IUPAC18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,26,28-heptazahexacyclo[20.6.2.12,5.110,14.117,21.025,29]tritriaconta-1(28),2(33),3,10(32),11,13,17,19,21(31),22(30),23,25(29),26-tridecaen-9-one
SMILESCOc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCCn1cc(cn1)-c1ncnc3ccc-2cc13
InChIInChI=1S/C26H21N7O4S/c1-37-26-23-11-18(12-28-26)16-5-6-22-21(10-16)24(30-15-29-22)19-13-31-33(14-19)8-7-27-25(34)17-3-2-4-20(9-17)38(35,36)32-23/h2-6,9-15,32H,7-8H2,1H3,(H,27,34)
InChIKeyVWNVCKQEAMDLCY-UHFFFAOYSA-N
MW527.57 g/mol
LogP3.11
Rot. Bonds1

About 18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,26,28-heptazahexacyclo[20.6.2.12,5.110,14.117,21.025,29]tritriaconta-1(28),2(33),3,10(32),11,13,17,19,21(31),22(30),23,25(29),26-tridecaen-9-one

18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,26,28-heptazahexacyclo[20.6.2.12,5.110,14.117,21.025,29]tritriaconta-1(28),2(33),3,10(32),11,13,17,19,21(31),22(30),23,25(29),26-tridecaen-9-one (PubChem CID 71042078) has the molecular formula C26H21N7O4S and a molecular weight of 527.57 g/mol. Its IUPAC name is 18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,26,28-heptazahexacyclo[20.6.2.12,5.110,14.117,21.025,29]tritriaconta-1(28),2(33),3,10(32),11,13,17,19,21(31),22(30),23,25(29),26-tridecaen-9-one.

Molecular Properties

Compound Name18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,26,28-heptazahexacyclo[20.6.2.12,5.110,14.117,21.025,29]tritriaconta-1(28),2(33),3,10(32),11,13,17,19,21(31),22(30),23,25(29),26-tridecaen-9-one
PubChem CID71042078
Molecular FormulaC26H21N7O4S
Molecular Weight527.57 g/mol
Exact Mass527.14
IUPAC Name18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,26,28-heptazahexacyclo[20.6.2.12,5.110,14.117,21.025,29]tritriaconta-1(28),2(33),3,10(32),11,13,17,19,21(31),22(30),23,25(29),26-tridecaen-9-one
SMILESCOc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCCn1cc(cn1)-c1ncnc3ccc-2cc13
InChIInChI=1S/C26H21N7O4S/c1-37-26-23-11-18(12-28-26)16-5-6-22-21(10-16)24(30-15-29-22)19-13-31-33(14-19)8-7-27-25(34)17-3-2-4-20(9-17)38(35,36)32-23/h2-6,9-15,32H,7-8H2,1H3,(H,27,34)
InChIKeyVWNVCKQEAMDLCY-UHFFFAOYSA-N
XLogP3.11
TPSA140.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.57
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,26,28-heptazahexacyclo[20.6.2.12,5.110,14.117,21.025,29]tritriaconta-1(28),2(33),3,10(32),11,13,17,19,21(31),22(30),23,25(29),26-tridecaen-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-heptazahexacyclo[20.6.2.12,5.110,14.117,21.025,29]tritriaconta-1(28),2(33),3,10(32),11,13,17,19,21(31),22(30),23,25(29),26-tridecaen-9-one?
The IUPAC name of 18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,26,28-heptazahexacyclo[20.6.2.12,5.110,14.117,21.025,29]tritriaconta-1(28),2(33),3,10(32),11,13,17,19,21(31),22(30),23,25(29),26-tridecaen-9-one (CID 71042078) is 18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,26,28-heptazahexacyclo[20.6.2.12,5.110,14.117,21.025,29]tritriaconta-1(28),2(33),3,10(32),11,13,17,19,21(31),22(30),23,25(29),26-tridecaen-9-one.
What is the SMILES notation for 18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,26,28-heptazahexacyclo[20.6.2.12,5.110,14.117,21.025,29]tritriaconta-1(28),2(33),3,10(32),11,13,17,19,21(31),22(30),23,25(29),26-tridecaen-9-one?
The canonical SMILES for 18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,26,28-heptazahexacyclo[20.6.2.12,5.110,14.117,21.025,29]tritriaconta-1(28),2(33),3,10(32),11,13,17,19,21(31),22(30),23,25(29),26-tridecaen-9-one is COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCCn1cc(cn1)-c1ncnc3ccc-2cc13.
What is the InChIKey of 18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,26,28-heptazahexacyclo[20.6.2.12,5.110,14.117,21.025,29]tritriaconta-1(28),2(33),3,10(32),11,13,17,19,21(31),22(30),23,25(29),26-tridecaen-9-one?
The InChIKey is VWNVCKQEAMDLCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N7O4S/c1-37-26-23-11-18(12-28-26)16-5-6-22-21(10-16)24(30-15-29-22)19-13-31-33(14-19)8-7-27-25(34)17-3-2-4-20(9-17)38(35,36)32-23/h2-6,9-15,32H,7-8H2,1H3,(H,27,34).
What are the key properties of 18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,26,28-heptazahexacyclo[20.6.2.12,5.110,14.117,21.025,29]tritriaconta-1(28),2(33),3,10(32),11,13,17,19,21(31),22(30),23,25(29),26-tridecaen-9-one?
18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,26,28-heptazahexacyclo[20.6.2.12,5.110,14.117,21.025,29]tritriaconta-1(28),2(33),3,10(32),11,13,17,19,21(31),22(30),23,25(29),26-tridecaen-9-one has a molecular weight of 527.57 g/mol, XLogP of 3.11, 1 rotatable bonds, 2 hydrogen bond donors, and 9 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-heptazahexacyclo[20.6.2.12,5.110,14.117,21.025,29]tritriaconta-1(28),2(33),3,10(32),11,13,17,19,21(31),22(30),23,25(29),26-tridecaen-9-one is sourced from PubChem (CID 71042078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).