23,23-dioxo-26-propan-2-yloxy-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

C27H22N6O4S2 — CID 71042030

IUPAC23,23-dioxo-26-propan-2-yloxy-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
SMILESCC(C)Oc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cncc(c1)-c1ncnc3cc-2sc13
InChIInChI=1S/C27H22N6O4S2/c1-15(2)37-27-22-8-18(13-30-27)23-9-21-25(38-23)24(32-14-31-21)19-6-16(10-28-12-19)11-29-26(34)17-4-3-5-20(7-17)39(35,36)33-22/h3-10,12-15,33H,11H2,1-2H3,(H,29,34)
InChIKeyMRPJIGZTOSPKLT-UHFFFAOYSA-N
MW558.65 g/mol
LogP4.65
Rot. Bonds2

About 23,23-dioxo-26-propan-2-yloxy-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

23,23-dioxo-26-propan-2-yloxy-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 71042030) has the molecular formula C27H22N6O4S2 and a molecular weight of 558.65 g/mol. Its IUPAC name is 23,23-dioxo-26-propan-2-yloxy-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 Name23,23-dioxo-26-propan-2-yloxy-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 CID71042030
Molecular FormulaC27H22N6O4S2
Molecular Weight558.65 g/mol
Exact Mass558.11
IUPAC Name23,23-dioxo-26-propan-2-yloxy-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
SMILESCC(C)Oc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cncc(c1)-c1ncnc3cc-2sc13
InChIInChI=1S/C27H22N6O4S2/c1-15(2)37-27-22-8-18(13-30-27)23-9-21-25(38-23)24(32-14-31-21)19-6-16(10-28-12-19)11-29-26(34)17-4-3-5-20(7-17)39(35,36)33-22/h3-10,12-15,33H,11H2,1-2H3,(H,29,34)
InChIKeyMRPJIGZTOSPKLT-UHFFFAOYSA-N
XLogP4.65
TPSA136.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.65
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 23,23-dioxo-26-propan-2-yloxy-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 23,23-dioxo-26-propan-2-yloxy-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 23,23-dioxo-26-propan-2-yloxy-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 71042030) is 23,23-dioxo-26-propan-2-yloxy-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 23,23-dioxo-26-propan-2-yloxy-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 23,23-dioxo-26-propan-2-yloxy-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 CC(C)Oc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cncc(c1)-c1ncnc3cc-2sc13.
What is the InChIKey of 23,23-dioxo-26-propan-2-yloxy-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 MRPJIGZTOSPKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N6O4S2/c1-15(2)37-27-22-8-18(13-30-27)23-9-21-25(38-23)24(32-14-31-21)19-6-16(10-28-12-19)11-29-26(34)17-4-3-5-20(7-17)39(35,36)33-22/h3-10,12-15,33H,11H2,1-2H3,(H,29,34).
What are the key properties of 23,23-dioxo-26-propan-2-yloxy-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?
23,23-dioxo-26-propan-2-yloxy-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 558.65 g/mol, XLogP of 4.65, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 23,23-dioxo-26-propan-2-yloxy-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 71042030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).