25-methoxy-22,22-dioxo-3,12,22λ6-trithia-6,8,15,23,26,30-hexazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,10,13(30),17(29),18,20,24,26-dodecaen-16-one

C23H16N6O4S3 — CID 71041964

IUPAC25-methoxy-22,22-dioxo-3,12,22λ6-trithia-6,8,15,23,26,30-hexazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,10,13(30),17(29),18,20,24,26-dodecaen-16-one
SMILESCOc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1nc(cs1)-c1ncnc3cc-2sc13
InChIInChI=1S/C23H16N6O4S3/c1-33-23-16-6-13(8-25-23)18-7-15-21(35-18)20(27-11-26-15)17-10-34-19(28-17)9-24-22(30)12-3-2-4-14(5-12)36(31,32)29-16/h2-8,10-11,29H,9H2,1H3,(H,24,30)
InChIKeyAAFBLTKTYVFOLS-UHFFFAOYSA-N
MW536.62 g/mol
LogP3.93
Rot. Bonds1

About 25-methoxy-22,22-dioxo-3,12,22λ6-trithia-6,8,15,23,26,30-hexazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,10,13(30),17(29),18,20,24,26-dodecaen-16-one

25-methoxy-22,22-dioxo-3,12,22λ6-trithia-6,8,15,23,26,30-hexazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,10,13(30),17(29),18,20,24,26-dodecaen-16-one (PubChem CID 71041964) has the molecular formula C23H16N6O4S3 and a molecular weight of 536.62 g/mol. Its IUPAC name is 25-methoxy-22,22-dioxo-3,12,22λ6-trithia-6,8,15,23,26,30-hexazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,10,13(30),17(29),18,20,24,26-dodecaen-16-one.

Molecular Properties

Compound Name25-methoxy-22,22-dioxo-3,12,22λ6-trithia-6,8,15,23,26,30-hexazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,10,13(30),17(29),18,20,24,26-dodecaen-16-one
PubChem CID71041964
Molecular FormulaC23H16N6O4S3
Molecular Weight536.62 g/mol
Exact Mass536.04
IUPAC Name25-methoxy-22,22-dioxo-3,12,22λ6-trithia-6,8,15,23,26,30-hexazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,10,13(30),17(29),18,20,24,26-dodecaen-16-one
SMILESCOc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1nc(cs1)-c1ncnc3cc-2sc13
InChIInChI=1S/C23H16N6O4S3/c1-33-23-16-6-13(8-25-23)18-7-15-21(35-18)20(27-11-26-15)17-10-34-19(28-17)9-24-22(30)12-3-2-4-14(5-12)36(31,32)29-16/h2-8,10-11,29H,9H2,1H3,(H,24,30)
InChIKeyAAFBLTKTYVFOLS-UHFFFAOYSA-N
XLogP3.93
TPSA136.06 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.62
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 25-methoxy-22,22-dioxo-3,12,22λ6-trithia-6,8,15,23,26,30-hexazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,10,13(30),17(29),18,20,24,26-dodecaen-16-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 25-methoxy-22,22-dioxo-3,12,22λ6-trithia-6,8,15,23,26,30-hexazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,10,13(30),17(29),18,20,24,26-dodecaen-16-one?
The IUPAC name of 25-methoxy-22,22-dioxo-3,12,22λ6-trithia-6,8,15,23,26,30-hexazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,10,13(30),17(29),18,20,24,26-dodecaen-16-one (CID 71041964) is 25-methoxy-22,22-dioxo-3,12,22λ6-trithia-6,8,15,23,26,30-hexazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,10,13(30),17(29),18,20,24,26-dodecaen-16-one.
What is the SMILES notation for 25-methoxy-22,22-dioxo-3,12,22λ6-trithia-6,8,15,23,26,30-hexazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,10,13(30),17(29),18,20,24,26-dodecaen-16-one?
The canonical SMILES for 25-methoxy-22,22-dioxo-3,12,22λ6-trithia-6,8,15,23,26,30-hexazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,10,13(30),17(29),18,20,24,26-dodecaen-16-one is COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1nc(cs1)-c1ncnc3cc-2sc13.
What is the InChIKey of 25-methoxy-22,22-dioxo-3,12,22λ6-trithia-6,8,15,23,26,30-hexazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,10,13(30),17(29),18,20,24,26-dodecaen-16-one?
The InChIKey is AAFBLTKTYVFOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N6O4S3/c1-33-23-16-6-13(8-25-23)18-7-15-21(35-18)20(27-11-26-15)17-10-34-19(28-17)9-24-22(30)12-3-2-4-14(5-12)36(31,32)29-16/h2-8,10-11,29H,9H2,1H3,(H,24,30).
What are the key properties of 25-methoxy-22,22-dioxo-3,12,22λ6-trithia-6,8,15,23,26,30-hexazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,10,13(30),17(29),18,20,24,26-dodecaen-16-one?
25-methoxy-22,22-dioxo-3,12,22λ6-trithia-6,8,15,23,26,30-hexazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,10,13(30),17(29),18,20,24,26-dodecaen-16-one has a molecular weight of 536.62 g/mol, XLogP of 3.93, 1 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 25-methoxy-22,22-dioxo-3,12,22λ6-trithia-6,8,15,23,26,30-hexazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,10,13(30),17(29),18,20,24,26-dodecaen-16-one is sourced from PubChem (CID 71041964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).