(14R)-26-methoxy-32-methyl-23,23-dioxo-13-oxa-3,23λ6-dithia-6,8,10,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,18(30),19,21,25,27-decaen-17-one

C25H24N6O5S2 — CID 71041957

IUPAC(14R)-26-methoxy-32-methyl-23,23-dioxo-13-oxa-3,23λ6-dithia-6,8,10,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,18(30),19,21,25,27-decaen-17-one
SMILESCOc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NC[C@@H]1CN(CCO1)c1ncnc3c(C)c-2sc13
InChIInChI=1S/C25H24N6O5S2/c1-14-20-22-23(29-13-28-20)31-6-7-36-17(12-31)11-26-24(32)15-4-3-5-18(8-15)38(33,34)30-19-9-16(21(14)37-22)10-27-25(19)35-2/h3-5,8-10,13,17,30H,6-7,11-12H2,1-2H3,(H,26,32)/t17-/m1/s1
InChIKeyAJYJGZPVGQOKOB-QGZVFWFLSA-N
MW552.64 g/mol
LogP2.82
Rot. Bonds1

About (14R)-26-methoxy-32-methyl-23,23-dioxo-13-oxa-3,23λ6-dithia-6,8,10,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,18(30),19,21,25,27-decaen-17-one

(14R)-26-methoxy-32-methyl-23,23-dioxo-13-oxa-3,23λ6-dithia-6,8,10,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,18(30),19,21,25,27-decaen-17-one (PubChem CID 71041957) has the molecular formula C25H24N6O5S2 and a molecular weight of 552.64 g/mol. Its IUPAC name is (14R)-26-methoxy-32-methyl-23,23-dioxo-13-oxa-3,23λ6-dithia-6,8,10,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,18(30),19,21,25,27-decaen-17-one.

Molecular Properties

Compound Name(14R)-26-methoxy-32-methyl-23,23-dioxo-13-oxa-3,23λ6-dithia-6,8,10,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,18(30),19,21,25,27-decaen-17-one
PubChem CID71041957
Molecular FormulaC25H24N6O5S2
Molecular Weight552.64 g/mol
Exact Mass552.12
IUPAC Name(14R)-26-methoxy-32-methyl-23,23-dioxo-13-oxa-3,23λ6-dithia-6,8,10,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,18(30),19,21,25,27-decaen-17-one
SMILESCOc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NC[C@@H]1CN(CCO1)c1ncnc3c(C)c-2sc13
InChIInChI=1S/C25H24N6O5S2/c1-14-20-22-23(29-13-28-20)31-6-7-36-17(12-31)11-26-24(32)15-4-3-5-18(8-15)38(33,34)30-19-9-16(21(14)37-22)10-27-25(19)35-2/h3-5,8-10,13,17,30H,6-7,11-12H2,1-2H3,(H,26,32)/t17-/m1/s1
InChIKeyAJYJGZPVGQOKOB-QGZVFWFLSA-N
XLogP2.82
TPSA135.64 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.64
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (14R)-26-methoxy-32-methyl-23,23-dioxo-13-oxa-3,23λ6-dithia-6,8,10,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,18(30),19,21,25,27-decaen-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (14R)-26-methoxy-32-methyl-23,23-dioxo-13-oxa-3,23λ6-dithia-6,8,10,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,18(30),19,21,25,27-decaen-17-one?
The IUPAC name of (14R)-26-methoxy-32-methyl-23,23-dioxo-13-oxa-3,23λ6-dithia-6,8,10,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,18(30),19,21,25,27-decaen-17-one (CID 71041957) is (14R)-26-methoxy-32-methyl-23,23-dioxo-13-oxa-3,23λ6-dithia-6,8,10,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,18(30),19,21,25,27-decaen-17-one.
What is the SMILES notation for (14R)-26-methoxy-32-methyl-23,23-dioxo-13-oxa-3,23λ6-dithia-6,8,10,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,18(30),19,21,25,27-decaen-17-one?
The canonical SMILES for (14R)-26-methoxy-32-methyl-23,23-dioxo-13-oxa-3,23λ6-dithia-6,8,10,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,18(30),19,21,25,27-decaen-17-one is COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NC[C@@H]1CN(CCO1)c1ncnc3c(C)c-2sc13.
What is the InChIKey of (14R)-26-methoxy-32-methyl-23,23-dioxo-13-oxa-3,23λ6-dithia-6,8,10,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,18(30),19,21,25,27-decaen-17-one?
The InChIKey is AJYJGZPVGQOKOB-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H24N6O5S2/c1-14-20-22-23(29-13-28-20)31-6-7-36-17(12-31)11-26-24(32)15-4-3-5-18(8-15)38(33,34)30-19-9-16(21(14)37-22)10-27-25(19)35-2/h3-5,8-10,13,17,30H,6-7,11-12H2,1-2H3,(H,26,32)/t17-/m1/s1.
What are the key properties of (14R)-26-methoxy-32-methyl-23,23-dioxo-13-oxa-3,23λ6-dithia-6,8,10,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,18(30),19,21,25,27-decaen-17-one?
(14R)-26-methoxy-32-methyl-23,23-dioxo-13-oxa-3,23λ6-dithia-6,8,10,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,18(30),19,21,25,27-decaen-17-one has a molecular weight of 552.64 g/mol, XLogP of 2.82, 1 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (14R)-26-methoxy-32-methyl-23,23-dioxo-13-oxa-3,23λ6-dithia-6,8,10,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,18(30),19,21,25,27-decaen-17-one is sourced from PubChem (CID 71041957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).