26-methoxy-23,23-dioxo-23λ6-thia-6,8,12,16,24,27,32-heptazahexacyclo[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

C25H19N7O4S — CID 122609016

IUPAC26-methoxy-23,23-dioxo-23λ6-thia-6,8,12,16,24,27,32-heptazahexacyclo[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)NCc1cncc(c1)-c1ncnc3[nH]c-2cc13
InChIInChI=1S/C25H19N7O4S/c1-36-25-21-7-16(12-28-25)20-8-19-22(29-13-30-23(19)31-20)17-5-14(9-26-11-17)10-27-24(33)15-3-2-4-18(6-15)37(34,35)32-21/h2-9,11-13,32H,10H2,1H3,(H,27,33)(H,29,30,31)
InChIKeyQBAIEFIZAFPNRW-UHFFFAOYSA-N
MW513.54 g/mol
LogP3.13
Rot. Bonds1

About 26-methoxy-23,23-dioxo-23λ6-thia-6,8,12,16,24,27,32-heptazahexacyclo[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-thia-6,8,12,16,24,27,32-heptazahexacyclo[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 122609016) has the molecular formula C25H19N7O4S and a molecular weight of 513.54 g/mol. Its IUPAC name is 26-methoxy-23,23-dioxo-23λ6-thia-6,8,12,16,24,27,32-heptazahexacyclo[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-thia-6,8,12,16,24,27,32-heptazahexacyclo[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 CID122609016
Molecular FormulaC25H19N7O4S
Molecular Weight513.54 g/mol
Exact Mass513.12
IUPAC Name26-methoxy-23,23-dioxo-23λ6-thia-6,8,12,16,24,27,32-heptazahexacyclo[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)NCc1cncc(c1)-c1ncnc3[nH]c-2cc13
InChIInChI=1S/C25H19N7O4S/c1-36-25-21-7-16(12-28-25)20-8-19-22(29-13-30-23(19)31-20)17-5-14(9-26-11-17)10-27-24(33)15-3-2-4-18(6-15)37(34,35)32-21/h2-9,11-13,32H,10H2,1H3,(H,27,33)(H,29,30,31)
InChIKeyQBAIEFIZAFPNRW-UHFFFAOYSA-N
XLogP3.13
TPSA151.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.54
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 26-methoxy-23,23-dioxo-23λ6-thia-6,8,12,16,24,27,32-heptazahexacyclo[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-thia-6,8,12,16,24,27,32-heptazahexacyclo[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-thia-6,8,12,16,24,27,32-heptazahexacyclo[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 122609016) is 26-methoxy-23,23-dioxo-23λ6-thia-6,8,12,16,24,27,32-heptazahexacyclo[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-thia-6,8,12,16,24,27,32-heptazahexacyclo[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-thia-6,8,12,16,24,27,32-heptazahexacyclo[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)-c1ncnc3[nH]c-2cc13.
What is the InChIKey of 26-methoxy-23,23-dioxo-23λ6-thia-6,8,12,16,24,27,32-heptazahexacyclo[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 QBAIEFIZAFPNRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N7O4S/c1-36-25-21-7-16(12-28-25)20-8-19-22(29-13-30-23(19)31-20)17-5-14(9-26-11-17)10-27-24(33)15-3-2-4-18(6-15)37(34,35)32-21/h2-9,11-13,32H,10H2,1H3,(H,27,33)(H,29,30,31).
What are the key properties of 26-methoxy-23,23-dioxo-23λ6-thia-6,8,12,16,24,27,32-heptazahexacyclo[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-thia-6,8,12,16,24,27,32-heptazahexacyclo[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 513.54 g/mol, XLogP of 3.13, 1 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 26-methoxy-23,23-dioxo-23λ6-thia-6,8,12,16,24,27,32-heptazahexacyclo[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 122609016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).