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

C25H19N5O4S3 — CID 71041613

IUPAC25-methoxy-31-methyl-22,22-dioxo-3,22λ6,30-trithia-6,8,15,23,26-pentazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,10,12,17(29),18,20,24,26-dodecaen-16-one
SMILESCOc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1ccc(s1)-c1ncnc3c(C)c-2sc13
InChIInChI=1S/C25H19N5O4S3/c1-13-20-23-21(29-12-28-20)19-7-6-16(35-19)11-26-24(31)14-4-3-5-17(8-14)37(32,33)30-18-9-15(22(13)36-23)10-27-25(18)34-2/h3-10,12,30H,11H2,1-2H3,(H,26,31)
InChIKeyLPJAKJUVEMSSSX-UHFFFAOYSA-N
MW549.66 g/mol
LogP4.84
Rot. Bonds1

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

25-methoxy-31-methyl-22,22-dioxo-3,22λ6,30-trithia-6,8,15,23,26-pentazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,10,12,17(29),18,20,24,26-dodecaen-16-one (PubChem CID 71041613) has the molecular formula C25H19N5O4S3 and a molecular weight of 549.66 g/mol. Its IUPAC name is 25-methoxy-31-methyl-22,22-dioxo-3,22λ6,30-trithia-6,8,15,23,26-pentazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,10,12,17(29),18,20,24,26-dodecaen-16-one.

Molecular Properties

Compound Name25-methoxy-31-methyl-22,22-dioxo-3,22λ6,30-trithia-6,8,15,23,26-pentazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,10,12,17(29),18,20,24,26-dodecaen-16-one
PubChem CID71041613
Molecular FormulaC25H19N5O4S3
Molecular Weight549.66 g/mol
Exact Mass549.06
IUPAC Name25-methoxy-31-methyl-22,22-dioxo-3,22λ6,30-trithia-6,8,15,23,26-pentazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,10,12,17(29),18,20,24,26-dodecaen-16-one
SMILESCOc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1ccc(s1)-c1ncnc3c(C)c-2sc13
InChIInChI=1S/C25H19N5O4S3/c1-13-20-23-21(29-12-28-20)19-7-6-16(35-19)11-26-24(31)14-4-3-5-17(8-14)37(32,33)30-18-9-15(22(13)36-23)10-27-25(18)34-2/h3-10,12,30H,11H2,1-2H3,(H,26,31)
InChIKeyLPJAKJUVEMSSSX-UHFFFAOYSA-N
XLogP4.84
TPSA123.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.66
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 25-methoxy-31-methyl-22,22-dioxo-3,22λ6,30-trithia-6,8,15,23,26-pentazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,10,12,17(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-31-methyl-22,22-dioxo-3,22λ6,30-trithia-6,8,15,23,26-pentazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,10,12,17(29),18,20,24,26-dodecaen-16-one?
The IUPAC name of 25-methoxy-31-methyl-22,22-dioxo-3,22λ6,30-trithia-6,8,15,23,26-pentazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,10,12,17(29),18,20,24,26-dodecaen-16-one (CID 71041613) is 25-methoxy-31-methyl-22,22-dioxo-3,22λ6,30-trithia-6,8,15,23,26-pentazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,10,12,17(29),18,20,24,26-dodecaen-16-one.
What is the SMILES notation for 25-methoxy-31-methyl-22,22-dioxo-3,22λ6,30-trithia-6,8,15,23,26-pentazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,10,12,17(29),18,20,24,26-dodecaen-16-one?
The canonical SMILES for 25-methoxy-31-methyl-22,22-dioxo-3,22λ6,30-trithia-6,8,15,23,26-pentazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,10,12,17(29),18,20,24,26-dodecaen-16-one is COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1ccc(s1)-c1ncnc3c(C)c-2sc13.
What is the InChIKey of 25-methoxy-31-methyl-22,22-dioxo-3,22λ6,30-trithia-6,8,15,23,26-pentazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,10,12,17(29),18,20,24,26-dodecaen-16-one?
The InChIKey is LPJAKJUVEMSSSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N5O4S3/c1-13-20-23-21(29-12-28-20)19-7-6-16(35-19)11-26-24(31)14-4-3-5-17(8-14)37(32,33)30-18-9-15(22(13)36-23)10-27-25(18)34-2/h3-10,12,30H,11H2,1-2H3,(H,26,31).
What are the key properties of 25-methoxy-31-methyl-22,22-dioxo-3,22λ6,30-trithia-6,8,15,23,26-pentazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,10,12,17(29),18,20,24,26-dodecaen-16-one?
25-methoxy-31-methyl-22,22-dioxo-3,22λ6,30-trithia-6,8,15,23,26-pentazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,10,12,17(29),18,20,24,26-dodecaen-16-one has a molecular weight of 549.66 g/mol, XLogP of 4.84, 1 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 25-methoxy-31-methyl-22,22-dioxo-3,22λ6,30-trithia-6,8,15,23,26-pentazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,10,12,17(29),18,20,24,26-dodecaen-16-one is sourced from PubChem (CID 71041613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).