26-methoxy-23,23-dioxo-3,23λ6-dithia-6,8,12,13,16,24,27-heptazahexacyclo[23.3.1.12,5.110,13.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10(31),11,18(30),19,21,25,27-dodecaen-17-one

C24H19N7O4S2 — CID 71042083

IUPAC26-methoxy-23,23-dioxo-3,23λ6-dithia-6,8,12,13,16,24,27-heptazahexacyclo[23.3.1.12,5.110,13.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10(31),11,18(30),19,21,25,27-dodecaen-17-one
SMILESCOc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCCn1cc(cn1)-c1ncnc3cc-2sc13
InChIInChI=1S/C24H19N7O4S2/c1-35-24-19-8-15(10-26-24)20-9-18-22(36-20)21(28-13-27-18)16-11-29-31(12-16)6-5-25-23(32)14-3-2-4-17(7-14)37(33,34)30-19/h2-4,7-13,30H,5-6H2,1H3,(H,25,32)
InChIKeyDPUAZEZKRZGPNA-UHFFFAOYSA-N
MW533.60 g/mol
LogP3.17
Rot. Bonds1

About 26-methoxy-23,23-dioxo-3,23λ6-dithia-6,8,12,13,16,24,27-heptazahexacyclo[23.3.1.12,5.110,13.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10(31),11,18(30),19,21,25,27-dodecaen-17-one

26-methoxy-23,23-dioxo-3,23λ6-dithia-6,8,12,13,16,24,27-heptazahexacyclo[23.3.1.12,5.110,13.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10(31),11,18(30),19,21,25,27-dodecaen-17-one (PubChem CID 71042083) has the molecular formula C24H19N7O4S2 and a molecular weight of 533.60 g/mol. Its IUPAC name is 26-methoxy-23,23-dioxo-3,23λ6-dithia-6,8,12,13,16,24,27-heptazahexacyclo[23.3.1.12,5.110,13.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10(31),11,18(30),19,21,25,27-dodecaen-17-one.

Molecular Properties

Compound Name26-methoxy-23,23-dioxo-3,23λ6-dithia-6,8,12,13,16,24,27-heptazahexacyclo[23.3.1.12,5.110,13.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10(31),11,18(30),19,21,25,27-dodecaen-17-one
PubChem CID71042083
Molecular FormulaC24H19N7O4S2
Molecular Weight533.60 g/mol
Exact Mass533.09
IUPAC Name26-methoxy-23,23-dioxo-3,23λ6-dithia-6,8,12,13,16,24,27-heptazahexacyclo[23.3.1.12,5.110,13.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10(31),11,18(30),19,21,25,27-dodecaen-17-one
SMILESCOc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCCn1cc(cn1)-c1ncnc3cc-2sc13
InChIInChI=1S/C24H19N7O4S2/c1-35-24-19-8-15(10-26-24)20-9-18-22(36-20)21(28-13-27-18)16-11-29-31(12-16)6-5-25-23(32)14-3-2-4-17(7-14)37(33,34)30-19/h2-4,7-13,30H,5-6H2,1H3,(H,25,32)
InChIKeyDPUAZEZKRZGPNA-UHFFFAOYSA-N
XLogP3.17
TPSA140.99 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.60
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 26-methoxy-23,23-dioxo-3,23λ6-dithia-6,8,12,13,16,24,27-heptazahexacyclo[23.3.1.12,5.110,13.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10(31),11,18(30),19,21,25,27-dodecaen-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 26-methoxy-23,23-dioxo-3,23λ6-dithia-6,8,12,13,16,24,27-heptazahexacyclo[23.3.1.12,5.110,13.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10(31),11,18(30),19,21,25,27-dodecaen-17-one?
The IUPAC name of 26-methoxy-23,23-dioxo-3,23λ6-dithia-6,8,12,13,16,24,27-heptazahexacyclo[23.3.1.12,5.110,13.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10(31),11,18(30),19,21,25,27-dodecaen-17-one (CID 71042083) is 26-methoxy-23,23-dioxo-3,23λ6-dithia-6,8,12,13,16,24,27-heptazahexacyclo[23.3.1.12,5.110,13.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10(31),11,18(30),19,21,25,27-dodecaen-17-one.
What is the SMILES notation for 26-methoxy-23,23-dioxo-3,23λ6-dithia-6,8,12,13,16,24,27-heptazahexacyclo[23.3.1.12,5.110,13.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10(31),11,18(30),19,21,25,27-dodecaen-17-one?
The canonical SMILES for 26-methoxy-23,23-dioxo-3,23λ6-dithia-6,8,12,13,16,24,27-heptazahexacyclo[23.3.1.12,5.110,13.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10(31),11,18(30),19,21,25,27-dodecaen-17-one is COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCCn1cc(cn1)-c1ncnc3cc-2sc13.
What is the InChIKey of 26-methoxy-23,23-dioxo-3,23λ6-dithia-6,8,12,13,16,24,27-heptazahexacyclo[23.3.1.12,5.110,13.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10(31),11,18(30),19,21,25,27-dodecaen-17-one?
The InChIKey is DPUAZEZKRZGPNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N7O4S2/c1-35-24-19-8-15(10-26-24)20-9-18-22(36-20)21(28-13-27-18)16-11-29-31(12-16)6-5-25-23(32)14-3-2-4-17(7-14)37(33,34)30-19/h2-4,7-13,30H,5-6H2,1H3,(H,25,32).
What are the key properties of 26-methoxy-23,23-dioxo-3,23λ6-dithia-6,8,12,13,16,24,27-heptazahexacyclo[23.3.1.12,5.110,13.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10(31),11,18(30),19,21,25,27-dodecaen-17-one?
26-methoxy-23,23-dioxo-3,23λ6-dithia-6,8,12,13,16,24,27-heptazahexacyclo[23.3.1.12,5.110,13.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10(31),11,18(30),19,21,25,27-dodecaen-17-one has a molecular weight of 533.60 g/mol, XLogP of 3.17, 1 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 26-methoxy-23,23-dioxo-3,23λ6-dithia-6,8,12,13,16,24,27-heptazahexacyclo[23.3.1.12,5.110,13.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10(31),11,18(30),19,21,25,27-dodecaen-17-one is sourced from PubChem (CID 71042083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).