26-methoxy-23,23-dioxo-23λ6,32-dithia-3,4,6,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,8]dotriaconta-1(29),2,5,7,10(31),11,13,18(30),19,21,25,27-dodecaen-17-one

C25H20N6O4S2 — CID 164617445

IUPAC26-methoxy-23,23-dioxo-23λ6,32-dithia-3,4,6,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,8]dotriaconta-1(29),2,5,7,10(31),11,13,18(30),19,21,25,27-dodecaen-17-one
SMILESCOc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cccc(c1)Cc1cnc3sc-2nn13
InChIInChI=1S/C25H20N6O4S2/c1-35-23-21-11-18(13-27-23)24-29-31-19(14-28-25(31)36-24)9-15-4-2-5-16(8-15)12-26-22(32)17-6-3-7-20(10-17)37(33,34)30-21/h2-8,10-11,13-14,30H,9,12H2,1H3,(H,26,32)
InChIKeyDSJDDPDNQHNXLC-UHFFFAOYSA-N
MW532.61 g/mol
LogP3.50
Rot. Bonds1

About 26-methoxy-23,23-dioxo-23λ6,32-dithia-3,4,6,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,8]dotriaconta-1(29),2,5,7,10(31),11,13,18(30),19,21,25,27-dodecaen-17-one

26-methoxy-23,23-dioxo-23λ6,32-dithia-3,4,6,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,8]dotriaconta-1(29),2,5,7,10(31),11,13,18(30),19,21,25,27-dodecaen-17-one (PubChem CID 164617445) has the molecular formula C25H20N6O4S2 and a molecular weight of 532.61 g/mol. Its IUPAC name is 26-methoxy-23,23-dioxo-23λ6,32-dithia-3,4,6,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,8]dotriaconta-1(29),2,5,7,10(31),11,13,18(30),19,21,25,27-dodecaen-17-one.

Molecular Properties

Compound Name26-methoxy-23,23-dioxo-23λ6,32-dithia-3,4,6,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,8]dotriaconta-1(29),2,5,7,10(31),11,13,18(30),19,21,25,27-dodecaen-17-one
PubChem CID164617445
Molecular FormulaC25H20N6O4S2
Molecular Weight532.61 g/mol
Exact Mass532.10
IUPAC Name26-methoxy-23,23-dioxo-23λ6,32-dithia-3,4,6,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,8]dotriaconta-1(29),2,5,7,10(31),11,13,18(30),19,21,25,27-dodecaen-17-one
SMILESCOc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cccc(c1)Cc1cnc3sc-2nn13
InChIInChI=1S/C25H20N6O4S2/c1-35-23-21-11-18(13-27-23)24-29-31-19(14-28-25(31)36-24)9-15-4-2-5-16(8-15)12-26-22(32)17-6-3-7-20(10-17)37(33,34)30-21/h2-8,10-11,13-14,30H,9,12H2,1H3,(H,26,32)
InChIKeyDSJDDPDNQHNXLC-UHFFFAOYSA-N
XLogP3.50
TPSA127.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.61
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 26-methoxy-23,23-dioxo-23λ6,32-dithia-3,4,6,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,8]dotriaconta-1(29),2,5,7,10(31),11,13,18(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-23λ6,32-dithia-3,4,6,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,8]dotriaconta-1(29),2,5,7,10(31),11,13,18(30),19,21,25,27-dodecaen-17-one?
The IUPAC name of 26-methoxy-23,23-dioxo-23λ6,32-dithia-3,4,6,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,8]dotriaconta-1(29),2,5,7,10(31),11,13,18(30),19,21,25,27-dodecaen-17-one (CID 164617445) is 26-methoxy-23,23-dioxo-23λ6,32-dithia-3,4,6,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,8]dotriaconta-1(29),2,5,7,10(31),11,13,18(30),19,21,25,27-dodecaen-17-one.
What is the SMILES notation for 26-methoxy-23,23-dioxo-23λ6,32-dithia-3,4,6,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,8]dotriaconta-1(29),2,5,7,10(31),11,13,18(30),19,21,25,27-dodecaen-17-one?
The canonical SMILES for 26-methoxy-23,23-dioxo-23λ6,32-dithia-3,4,6,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,8]dotriaconta-1(29),2,5,7,10(31),11,13,18(30),19,21,25,27-dodecaen-17-one is COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cccc(c1)Cc1cnc3sc-2nn13.
What is the InChIKey of 26-methoxy-23,23-dioxo-23λ6,32-dithia-3,4,6,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,8]dotriaconta-1(29),2,5,7,10(31),11,13,18(30),19,21,25,27-dodecaen-17-one?
The InChIKey is DSJDDPDNQHNXLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N6O4S2/c1-35-23-21-11-18(13-27-23)24-29-31-19(14-28-25(31)36-24)9-15-4-2-5-16(8-15)12-26-22(32)17-6-3-7-20(10-17)37(33,34)30-21/h2-8,10-11,13-14,30H,9,12H2,1H3,(H,26,32).
What are the key properties of 26-methoxy-23,23-dioxo-23λ6,32-dithia-3,4,6,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,8]dotriaconta-1(29),2,5,7,10(31),11,13,18(30),19,21,25,27-dodecaen-17-one?
26-methoxy-23,23-dioxo-23λ6,32-dithia-3,4,6,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,8]dotriaconta-1(29),2,5,7,10(31),11,13,18(30),19,21,25,27-dodecaen-17-one has a molecular weight of 532.61 g/mol, XLogP of 3.50, 1 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 26-methoxy-23,23-dioxo-23λ6,32-dithia-3,4,6,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,8]dotriaconta-1(29),2,5,7,10(31),11,13,18(30),19,21,25,27-dodecaen-17-one is sourced from PubChem (CID 164617445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).