26-methoxy-32-methyl-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

C25H21N7O4S2 — CID 71041771

IUPAC26-methoxy-32-methyl-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)-c1ncnc3c(C)c-2sc13
InChIInChI=1S/C25H21N7O4S2/c1-14-20-23-21(29-13-28-20)17-11-30-32(12-17)7-6-26-24(33)15-4-3-5-18(8-15)38(34,35)31-19-9-16(22(14)37-23)10-27-25(19)36-2/h3-5,8-13,31H,6-7H2,1-2H3,(H,26,33)
InChIKeyLHBDFSZOARHGLZ-UHFFFAOYSA-N
MW547.62 g/mol
LogP3.48
Rot. Bonds1

About 26-methoxy-32-methyl-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-32-methyl-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 71041771) has the molecular formula C25H21N7O4S2 and a molecular weight of 547.62 g/mol. Its IUPAC name is 26-methoxy-32-methyl-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-32-methyl-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 CID71041771
Molecular FormulaC25H21N7O4S2
Molecular Weight547.62 g/mol
Exact Mass547.11
IUPAC Name26-methoxy-32-methyl-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)-c1ncnc3c(C)c-2sc13
InChIInChI=1S/C25H21N7O4S2/c1-14-20-23-21(29-13-28-20)17-11-30-32(12-17)7-6-26-24(33)15-4-3-5-18(8-15)38(34,35)31-19-9-16(22(14)37-23)10-27-25(19)36-2/h3-5,8-13,31H,6-7H2,1-2H3,(H,26,33)
InChIKeyLHBDFSZOARHGLZ-UHFFFAOYSA-N
XLogP3.48
TPSA140.99 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.62
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 26-methoxy-32-methyl-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-32-methyl-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-32-methyl-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 71041771) is 26-methoxy-32-methyl-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-32-methyl-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-32-methyl-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)-c1ncnc3c(C)c-2sc13.
What is the InChIKey of 26-methoxy-32-methyl-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 LHBDFSZOARHGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N7O4S2/c1-14-20-23-21(29-13-28-20)17-11-30-32(12-17)7-6-26-24(33)15-4-3-5-18(8-15)38(34,35)31-19-9-16(22(14)37-23)10-27-25(19)36-2/h3-5,8-13,31H,6-7H2,1-2H3,(H,26,33).
What are the key properties of 26-methoxy-32-methyl-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-32-methyl-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 547.62 g/mol, XLogP of 3.48, 1 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 26-methoxy-32-methyl-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 71041771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).