26-methoxy-23,23-dioxo-7-propan-2-yl-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

C28H24N6O4S2 — CID 71041785

IUPAC26-methoxy-23,23-dioxo-7-propan-2-yl-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(C)C)nc3cc-2sc13
InChIInChI=1S/C28H24N6O4S2/c1-15(2)26-32-21-10-23-18-9-22(28(38-3)31-14-18)34-40(36,37)20-6-4-5-17(8-20)27(35)30-12-16-7-19(13-29-11-16)24(33-26)25(21)39-23/h4-11,13-15,34H,12H2,1-3H3,(H,30,35)
InChIKeyZYPHXBPVMXYNJN-UHFFFAOYSA-N
MW572.67 g/mol
LogP4.99
Rot. Bonds2

About 26-methoxy-23,23-dioxo-7-propan-2-yl-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-23,23-dioxo-7-propan-2-yl-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 71041785) has the molecular formula C28H24N6O4S2 and a molecular weight of 572.67 g/mol. Its IUPAC name is 26-methoxy-23,23-dioxo-7-propan-2-yl-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-23,23-dioxo-7-propan-2-yl-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 CID71041785
Molecular FormulaC28H24N6O4S2
Molecular Weight572.67 g/mol
Exact Mass572.13
IUPAC Name26-methoxy-23,23-dioxo-7-propan-2-yl-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(C)C)nc3cc-2sc13
InChIInChI=1S/C28H24N6O4S2/c1-15(2)26-32-21-10-23-18-9-22(28(38-3)31-14-18)34-40(36,37)20-6-4-5-17(8-20)27(35)30-12-16-7-19(13-29-11-16)24(33-26)25(21)39-23/h4-11,13-15,34H,12H2,1-3H3,(H,30,35)
InChIKeyZYPHXBPVMXYNJN-UHFFFAOYSA-N
XLogP4.99
TPSA136.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.67
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 26-methoxy-23,23-dioxo-7-propan-2-yl-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-23,23-dioxo-7-propan-2-yl-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-23,23-dioxo-7-propan-2-yl-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 71041785) is 26-methoxy-23,23-dioxo-7-propan-2-yl-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-23,23-dioxo-7-propan-2-yl-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-23,23-dioxo-7-propan-2-yl-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(C)C)nc3cc-2sc13.
What is the InChIKey of 26-methoxy-23,23-dioxo-7-propan-2-yl-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 ZYPHXBPVMXYNJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N6O4S2/c1-15(2)26-32-21-10-23-18-9-22(28(38-3)31-14-18)34-40(36,37)20-6-4-5-17(8-20)27(35)30-12-16-7-19(13-29-11-16)24(33-26)25(21)39-23/h4-11,13-15,34H,12H2,1-3H3,(H,30,35).
What are the key properties of 26-methoxy-23,23-dioxo-7-propan-2-yl-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-23,23-dioxo-7-propan-2-yl-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 572.67 g/mol, XLogP of 4.99, 2 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-7-propan-2-yl-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 71041785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).