26-methoxy-23,23-dioxo-23λ6,32-dithia-6,8,16,24,27-pentazahexacyclo[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

C26H19N5O4S2 — CID 71041619

IUPAC26-methoxy-23,23-dioxo-23λ6,32-dithia-6,8,16,24,27-pentazahexacyclo[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
SMILESCOc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cccc(c1)-c1ncnc3sc-2cc13
InChIInChI=1S/C26H19N5O4S2/c1-35-25-21-10-18(13-28-25)22-11-20-23(29-14-30-26(20)36-22)16-5-2-4-15(8-16)12-27-24(32)17-6-3-7-19(9-17)37(33,34)31-21/h2-11,13-14,31H,12H2,1H3,(H,27,32)
InChIKeyLCKGJTIWDFROIA-UHFFFAOYSA-N
MW529.60 g/mol
LogP4.47
Rot. Bonds1

About 26-methoxy-23,23-dioxo-23λ6,32-dithia-6,8,16,24,27-pentazahexacyclo[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-6,8,16,24,27-pentazahexacyclo[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 71041619) has the molecular formula C26H19N5O4S2 and a molecular weight of 529.60 g/mol. Its IUPAC name is 26-methoxy-23,23-dioxo-23λ6,32-dithia-6,8,16,24,27-pentazahexacyclo[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 Name26-methoxy-23,23-dioxo-23λ6,32-dithia-6,8,16,24,27-pentazahexacyclo[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 CID71041619
Molecular FormulaC26H19N5O4S2
Molecular Weight529.60 g/mol
Exact Mass529.09
IUPAC Name26-methoxy-23,23-dioxo-23λ6,32-dithia-6,8,16,24,27-pentazahexacyclo[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
SMILESCOc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cccc(c1)-c1ncnc3sc-2cc13
InChIInChI=1S/C26H19N5O4S2/c1-35-25-21-10-18(13-28-25)22-11-20-23(29-14-30-26(20)36-22)16-5-2-4-15(8-16)12-27-24(32)17-6-3-7-19(9-17)37(33,34)31-21/h2-11,13-14,31H,12H2,1H3,(H,27,32)
InChIKeyLCKGJTIWDFROIA-UHFFFAOYSA-N
XLogP4.47
TPSA123.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.60
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 26-methoxy-23,23-dioxo-23λ6,32-dithia-6,8,16,24,27-pentazahexacyclo[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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 26-methoxy-23,23-dioxo-23λ6,32-dithia-6,8,16,24,27-pentazahexacyclo[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-6,8,16,24,27-pentazahexacyclo[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 71041619) is 26-methoxy-23,23-dioxo-23λ6,32-dithia-6,8,16,24,27-pentazahexacyclo[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-6,8,16,24,27-pentazahexacyclo[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-6,8,16,24,27-pentazahexacyclo[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)NCc1cccc(c1)-c1ncnc3sc-2cc13.
What is the InChIKey of 26-methoxy-23,23-dioxo-23λ6,32-dithia-6,8,16,24,27-pentazahexacyclo[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 LCKGJTIWDFROIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N5O4S2/c1-35-25-21-10-18(13-28-25)22-11-20-23(29-14-30-26(20)36-22)16-5-2-4-15(8-16)12-27-24(32)17-6-3-7-19(9-17)37(33,34)31-21/h2-11,13-14,31H,12H2,1H3,(H,27,32).
What are the key properties of 26-methoxy-23,23-dioxo-23λ6,32-dithia-6,8,16,24,27-pentazahexacyclo[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-6,8,16,24,27-pentazahexacyclo[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 529.60 g/mol, XLogP of 4.47, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 26-methoxy-23,23-dioxo-23λ6,32-dithia-6,8,16,24,27-pentazahexacyclo[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 71041619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).