18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,26,28-heptazahexacyclo[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

C25H21N7O4S — CID 71042081

IUPAC18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,26,28-heptazahexacyclo[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-2cn13
InChIInChI=1S/C25H21N7O4S/c1-36-25-21-10-18(11-28-25)17-5-6-23-27-13-22(32(23)15-17)19-12-29-31(14-19)8-7-26-24(33)16-3-2-4-20(9-16)37(34,35)30-21/h2-6,9-15,30H,7-8H2,1H3,(H,26,33)
InChIKeyOYWBQBWKKZQNEG-UHFFFAOYSA-N
MW515.56 g/mol
LogP2.81
Rot. Bonds1

About 18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,26,28-heptazahexacyclo[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-heptazahexacyclo[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 71042081) has the molecular formula C25H21N7O4S and a molecular weight of 515.56 g/mol. Its IUPAC name is 18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,26,28-heptazahexacyclo[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-heptazahexacyclo[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 CID71042081
Molecular FormulaC25H21N7O4S
Molecular Weight515.56 g/mol
Exact Mass515.14
IUPAC Name18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,26,28-heptazahexacyclo[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-2cn13
InChIInChI=1S/C25H21N7O4S/c1-36-25-21-10-18(11-28-25)17-5-6-23-27-13-22(32(23)15-17)19-12-29-31(14-19)8-7-26-24(33)16-3-2-4-20(9-16)37(34,35)30-21/h2-6,9-15,30H,7-8H2,1H3,(H,26,33)
InChIKeyOYWBQBWKKZQNEG-UHFFFAOYSA-N
XLogP2.81
TPSA132.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.56
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,26,28-heptazahexacyclo[20.5.2.12,5.110,14.117,21.025,28]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-heptazahexacyclo[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-heptazahexacyclo[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 71042081) is 18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,26,28-heptazahexacyclo[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-heptazahexacyclo[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-heptazahexacyclo[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-2cn13.
What is the InChIKey of 18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,26,28-heptazahexacyclo[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 OYWBQBWKKZQNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N7O4S/c1-36-25-21-10-18(11-28-25)17-5-6-23-27-13-22(32(23)15-17)19-12-29-31(14-19)8-7-26-24(33)16-3-2-4-20(9-16)37(34,35)30-21/h2-6,9-15,30H,7-8H2,1H3,(H,26,33).
What are the key properties of 18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,26,28-heptazahexacyclo[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-heptazahexacyclo[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 515.56 g/mol, XLogP of 2.81, 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[20.5.2.12,5.110,14.117,21.025,28]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 71042081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).