23,23-dioxo-26-propan-2-yloxy-3,23λ6-dithia-6,8,12,13,16,24,27-heptazahexacyclo[23.3.1.12,5.110,13.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10(31),11,18(30),19,21,25,27-dodecaen-17-one

C26H23N7O4S2 — CID 71041772

IUPAC23,23-dioxo-26-propan-2-yloxy-3,23λ6-dithia-6,8,12,13,16,24,27-heptazahexacyclo[23.3.1.12,5.110,13.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10(31),11,18(30),19,21,25,27-dodecaen-17-one
SMILESCC(C)Oc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCCn1cc(cn1)-c1ncnc3cc-2sc13
InChIInChI=1S/C26H23N7O4S2/c1-15(2)37-26-21-9-17(11-28-26)22-10-20-24(38-22)23(30-14-29-20)18-12-31-33(13-18)7-6-27-25(34)16-4-3-5-19(8-16)39(35,36)32-21/h3-5,8-15,32H,6-7H2,1-2H3,(H,27,34)
InChIKeyVCXWHTMIUPBMAN-UHFFFAOYSA-N
MW561.65 g/mol
LogP3.95
Rot. Bonds2

About 23,23-dioxo-26-propan-2-yloxy-3,23λ6-dithia-6,8,12,13,16,24,27-heptazahexacyclo[23.3.1.12,5.110,13.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10(31),11,18(30),19,21,25,27-dodecaen-17-one

23,23-dioxo-26-propan-2-yloxy-3,23λ6-dithia-6,8,12,13,16,24,27-heptazahexacyclo[23.3.1.12,5.110,13.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10(31),11,18(30),19,21,25,27-dodecaen-17-one (PubChem CID 71041772) has the molecular formula C26H23N7O4S2 and a molecular weight of 561.65 g/mol. Its IUPAC name is 23,23-dioxo-26-propan-2-yloxy-3,23λ6-dithia-6,8,12,13,16,24,27-heptazahexacyclo[23.3.1.12,5.110,13.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10(31),11,18(30),19,21,25,27-dodecaen-17-one.

Molecular Properties

Compound Name23,23-dioxo-26-propan-2-yloxy-3,23λ6-dithia-6,8,12,13,16,24,27-heptazahexacyclo[23.3.1.12,5.110,13.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10(31),11,18(30),19,21,25,27-dodecaen-17-one
PubChem CID71041772
Molecular FormulaC26H23N7O4S2
Molecular Weight561.65 g/mol
Exact Mass561.13
IUPAC Name23,23-dioxo-26-propan-2-yloxy-3,23λ6-dithia-6,8,12,13,16,24,27-heptazahexacyclo[23.3.1.12,5.110,13.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10(31),11,18(30),19,21,25,27-dodecaen-17-one
SMILESCC(C)Oc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCCn1cc(cn1)-c1ncnc3cc-2sc13
InChIInChI=1S/C26H23N7O4S2/c1-15(2)37-26-21-9-17(11-28-26)22-10-20-24(38-22)23(30-14-29-20)18-12-31-33(13-18)7-6-27-25(34)16-4-3-5-19(8-16)39(35,36)32-21/h3-5,8-15,32H,6-7H2,1-2H3,(H,27,34)
InChIKeyVCXWHTMIUPBMAN-UHFFFAOYSA-N
XLogP3.95
TPSA140.99 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.65
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 23,23-dioxo-26-propan-2-yloxy-3,23λ6-dithia-6,8,12,13,16,24,27-heptazahexacyclo[23.3.1.12,5.110,13.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10(31),11,18(30),19,21,25,27-dodecaen-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-6,8,12,13,16,24,27-heptazahexacyclo[23.3.1.12,5.110,13.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10(31),11,18(30),19,21,25,27-dodecaen-17-one?
The IUPAC name of 23,23-dioxo-26-propan-2-yloxy-3,23λ6-dithia-6,8,12,13,16,24,27-heptazahexacyclo[23.3.1.12,5.110,13.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10(31),11,18(30),19,21,25,27-dodecaen-17-one (CID 71041772) is 23,23-dioxo-26-propan-2-yloxy-3,23λ6-dithia-6,8,12,13,16,24,27-heptazahexacyclo[23.3.1.12,5.110,13.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10(31),11,18(30),19,21,25,27-dodecaen-17-one.
What is the SMILES notation for 23,23-dioxo-26-propan-2-yloxy-3,23λ6-dithia-6,8,12,13,16,24,27-heptazahexacyclo[23.3.1.12,5.110,13.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10(31),11,18(30),19,21,25,27-dodecaen-17-one?
The canonical SMILES for 23,23-dioxo-26-propan-2-yloxy-3,23λ6-dithia-6,8,12,13,16,24,27-heptazahexacyclo[23.3.1.12,5.110,13.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10(31),11,18(30),19,21,25,27-dodecaen-17-one is CC(C)Oc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCCn1cc(cn1)-c1ncnc3cc-2sc13.
What is the InChIKey of 23,23-dioxo-26-propan-2-yloxy-3,23λ6-dithia-6,8,12,13,16,24,27-heptazahexacyclo[23.3.1.12,5.110,13.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10(31),11,18(30),19,21,25,27-dodecaen-17-one?
The InChIKey is VCXWHTMIUPBMAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N7O4S2/c1-15(2)37-26-21-9-17(11-28-26)22-10-20-24(38-22)23(30-14-29-20)18-12-31-33(13-18)7-6-27-25(34)16-4-3-5-19(8-16)39(35,36)32-21/h3-5,8-15,32H,6-7H2,1-2H3,(H,27,34).
What are the key properties of 23,23-dioxo-26-propan-2-yloxy-3,23λ6-dithia-6,8,12,13,16,24,27-heptazahexacyclo[23.3.1.12,5.110,13.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10(31),11,18(30),19,21,25,27-dodecaen-17-one?
23,23-dioxo-26-propan-2-yloxy-3,23λ6-dithia-6,8,12,13,16,24,27-heptazahexacyclo[23.3.1.12,5.110,13.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10(31),11,18(30),19,21,25,27-dodecaen-17-one has a molecular weight of 561.65 g/mol, XLogP of 3.95, 2 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 23,23-dioxo-26-propan-2-yloxy-3,23λ6-dithia-6,8,12,13,16,24,27-heptazahexacyclo[23.3.1.12,5.110,13.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10(31),11,18(30),19,21,25,27-dodecaen-17-one is sourced from PubChem (CID 71041772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).