26-methoxy-23,23-dioxo-23λ6,32-dithia-6,8,12,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2,4(9),5,7,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one

C25H18N6O4S2 — CID 78426978

About 26-methoxy-23,23-dioxo-23λ6,32-dithia-6,8,12,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2,4(9),5,7,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one

26-methoxy-23,23-dioxo-23λ6,32-dithia-6,8,12,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2,4(9),5,7,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one (PubChem CID 78426978) has the molecular formula C25H18N6O4S2 and a molecular weight of 530.59 g/mol. Its IUPAC name is 26-methoxy-23,23-dioxo-23λ6,32-dithia-6,8,12,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2,4(9),5,7,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one.

Molecular Properties

• Compound Name: 26-methoxy-23,23-dioxo-23λ6,32-dithia-6,8,12,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2,4(9),5,7,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one
• PubChem CID: 78426978
• Molecular Formula: C25H18N6O4S2
• Molecular Weight: 530.59 g/mol
• Exact Mass: 530.08
• IUPAC Name: 26-methoxy-23,23-dioxo-23λ6,32-dithia-6,8,12,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2,4(9),5,7,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one
• SMILES: COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cncc(c1)-c1ncnc3sc-2cc13
• InChI: InChI=1S/C25H18N6O4S2/c1-35-24-20-7-16(12-28-24)21-8-19-22(29-13-30-25(19)36-21)17-5-14(9-26-11-17)10-27-23(32)15-3-2-4-18(6-15)37(33,34)31-20/h2-9,11-13,31H,10H2,1H3,(H,27,32)
• InChIKey: JLGSMHXQKQKWLO-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 136.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 1
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.59
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 26-methoxy-23,23-dioxo-23λ6,32-dithia-6,8,12,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2,4(9),5,7,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one?

The IUPAC name of 26-methoxy-23,23-dioxo-23λ6,32-dithia-6,8,12,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2,4(9),5,7,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one (CID 78426978) is 26-methoxy-23,23-dioxo-23λ6,32-dithia-6,8,12,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2,4(9),5,7,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one.

What is the SMILES notation for 26-methoxy-23,23-dioxo-23λ6,32-dithia-6,8,12,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2,4(9),5,7,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one?

The canonical SMILES for 26-methoxy-23,23-dioxo-23λ6,32-dithia-6,8,12,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2,4(9),5,7,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one is COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cncc(c1)-c1ncnc3sc-2cc13.

What is the InChIKey of 26-methoxy-23,23-dioxo-23λ6,32-dithia-6,8,12,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2,4(9),5,7,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one?

The InChIKey is JLGSMHXQKQKWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N6O4S2/c1-35-24-20-7-16(12-28-24)21-8-19-22(29-13-30-25(19)36-21)17-5-14(9-26-11-17)10-27-23(32)15-3-2-4-18(6-15)37(33,34)31-20/h2-9,11-13,31H,10H2,1H3,(H,27,32).

What are the key properties of 26-methoxy-23,23-dioxo-23λ6,32-dithia-6,8,12,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2,4(9),5,7,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one?

26-methoxy-23,23-dioxo-23λ6,32-dithia-6,8,12,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2,4(9),5,7,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one has a molecular weight of 530.59 g/mol, XLogP of 3.87, 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-6,8,12,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2,4(9),5,7,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one is sourced from PubChem (CID 78426978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).