26-methoxy-23,23-dioxo-7-propan-2-yl-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

C27H25N7O4S2 — CID 71041786

IUPAC26-methoxy-23,23-dioxo-7-propan-2-yl-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
SMILESCOc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCCn1cc(cn1)-c1nc(C(C)C)nc3cc-2sc13
InChIInChI=1S/C27H25N7O4S2/c1-15(2)25-31-20-11-22-17-10-21(27(38-3)29-12-17)33-40(36,37)19-6-4-5-16(9-19)26(35)28-7-8-34-14-18(13-30-34)23(32-25)24(20)39-22/h4-6,9-15,33H,7-8H2,1-3H3,(H,28,35)
InChIKeyCCLXCIPGLLCWOR-UHFFFAOYSA-N
MW575.68 g/mol
LogP4.29
Rot. Bonds2

About 26-methoxy-23,23-dioxo-7-propan-2-yl-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

26-methoxy-23,23-dioxo-7-propan-2-yl-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 71041786) has the molecular formula C27H25N7O4S2 and a molecular weight of 575.68 g/mol. Its IUPAC name is 26-methoxy-23,23-dioxo-7-propan-2-yl-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 Name26-methoxy-23,23-dioxo-7-propan-2-yl-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 CID71041786
Molecular FormulaC27H25N7O4S2
Molecular Weight575.68 g/mol
Exact Mass575.14
IUPAC Name26-methoxy-23,23-dioxo-7-propan-2-yl-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
SMILESCOc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCCn1cc(cn1)-c1nc(C(C)C)nc3cc-2sc13
InChIInChI=1S/C27H25N7O4S2/c1-15(2)25-31-20-11-22-17-10-21(27(38-3)29-12-17)33-40(36,37)19-6-4-5-16(9-19)26(35)28-7-8-34-14-18(13-30-34)23(32-25)24(20)39-22/h4-6,9-15,33H,7-8H2,1-3H3,(H,28,35)
InChIKeyCCLXCIPGLLCWOR-UHFFFAOYSA-N
XLogP4.29
TPSA140.99 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.68
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 26-methoxy-23,23-dioxo-7-propan-2-yl-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 26-methoxy-23,23-dioxo-7-propan-2-yl-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 26-methoxy-23,23-dioxo-7-propan-2-yl-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 71041786) is 26-methoxy-23,23-dioxo-7-propan-2-yl-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 26-methoxy-23,23-dioxo-7-propan-2-yl-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 26-methoxy-23,23-dioxo-7-propan-2-yl-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 COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCCn1cc(cn1)-c1nc(C(C)C)nc3cc-2sc13.
What is the InChIKey of 26-methoxy-23,23-dioxo-7-propan-2-yl-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 CCLXCIPGLLCWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N7O4S2/c1-15(2)25-31-20-11-22-17-10-21(27(38-3)29-12-17)33-40(36,37)19-6-4-5-16(9-19)26(35)28-7-8-34-14-18(13-30-34)23(32-25)24(20)39-22/h4-6,9-15,33H,7-8H2,1-3H3,(H,28,35).
What are the key properties of 26-methoxy-23,23-dioxo-7-propan-2-yl-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?
26-methoxy-23,23-dioxo-7-propan-2-yl-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 575.68 g/mol, XLogP of 4.29, 2 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 26-methoxy-23,23-dioxo-7-propan-2-yl-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 71041786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).