26-methoxy-7-methyl-23,23-dioxo-3,23λ6-dithia-6,8,12,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one

C26H20N6O4S2 — CID 71041770

IUPAC26-methoxy-7-methyl-23,23-dioxo-3,23λ6-dithia-6,8,12,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one
SMILESCOc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cncc(c1)-c1nc(C)nc3cc-2sc13
InChIInChI=1S/C26H20N6O4S2/c1-14-30-20-9-22-17-8-21(26(36-2)29-13-17)32-38(34,35)19-5-3-4-16(7-19)25(33)28-11-15-6-18(12-27-10-15)23(31-14)24(20)37-22/h3-10,12-13,32H,11H2,1-2H3,(H,28,33)
InChIKeyMPOXOLCNUUHVRK-UHFFFAOYSA-N
MW544.62 g/mol
LogP4.18
Rot. Bonds1

About 26-methoxy-7-methyl-23,23-dioxo-3,23λ6-dithia-6,8,12,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one

26-methoxy-7-methyl-23,23-dioxo-3,23λ6-dithia-6,8,12,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one (PubChem CID 71041770) has the molecular formula C26H20N6O4S2 and a molecular weight of 544.62 g/mol. Its IUPAC name is 26-methoxy-7-methyl-23,23-dioxo-3,23λ6-dithia-6,8,12,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one.

Molecular Properties

Compound Name26-methoxy-7-methyl-23,23-dioxo-3,23λ6-dithia-6,8,12,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one
PubChem CID71041770
Molecular FormulaC26H20N6O4S2
Molecular Weight544.62 g/mol
Exact Mass544.10
IUPAC Name26-methoxy-7-methyl-23,23-dioxo-3,23λ6-dithia-6,8,12,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one
SMILESCOc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cncc(c1)-c1nc(C)nc3cc-2sc13
InChIInChI=1S/C26H20N6O4S2/c1-14-30-20-9-22-17-8-21(26(36-2)29-13-17)32-38(34,35)19-5-3-4-16(7-19)25(33)28-11-15-6-18(12-27-10-15)23(31-14)24(20)37-22/h3-10,12-13,32H,11H2,1-2H3,(H,28,33)
InChIKeyMPOXOLCNUUHVRK-UHFFFAOYSA-N
XLogP4.18
TPSA136.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.62
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 26-methoxy-7-methyl-23,23-dioxo-3,23λ6-dithia-6,8,12,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 26-methoxy-7-methyl-23,23-dioxo-3,23λ6-dithia-6,8,12,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one?
The IUPAC name of 26-methoxy-7-methyl-23,23-dioxo-3,23λ6-dithia-6,8,12,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one (CID 71041770) is 26-methoxy-7-methyl-23,23-dioxo-3,23λ6-dithia-6,8,12,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one.
What is the SMILES notation for 26-methoxy-7-methyl-23,23-dioxo-3,23λ6-dithia-6,8,12,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one?
The canonical SMILES for 26-methoxy-7-methyl-23,23-dioxo-3,23λ6-dithia-6,8,12,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one is COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cncc(c1)-c1nc(C)nc3cc-2sc13.
What is the InChIKey of 26-methoxy-7-methyl-23,23-dioxo-3,23λ6-dithia-6,8,12,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one?
The InChIKey is MPOXOLCNUUHVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N6O4S2/c1-14-30-20-9-22-17-8-21(26(36-2)29-13-17)32-38(34,35)19-5-3-4-16(7-19)25(33)28-11-15-6-18(12-27-10-15)23(31-14)24(20)37-22/h3-10,12-13,32H,11H2,1-2H3,(H,28,33).
What are the key properties of 26-methoxy-7-methyl-23,23-dioxo-3,23λ6-dithia-6,8,12,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one?
26-methoxy-7-methyl-23,23-dioxo-3,23λ6-dithia-6,8,12,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one has a molecular weight of 544.62 g/mol, XLogP of 4.18, 1 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 26-methoxy-7-methyl-23,23-dioxo-3,23λ6-dithia-6,8,12,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one is sourced from PubChem (CID 71041770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).