25-methoxy-22,22-dioxo-3,12,22λ6-trithia-6,8,15,23,26-pentazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,10,13(30),17(29),18,20,24,26-dodecaen-16-one

C24H17N5O4S3 — CID 71041953

IUPAC25-methoxy-22,22-dioxo-3,12,22λ6-trithia-6,8,15,23,26-pentazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,10,13(30),17(29),18,20,24,26-dodecaen-16-one
SMILESCOc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cc(cs1)-c1ncnc3cc-2sc13
InChIInChI=1S/C24H17N5O4S3/c1-33-24-19-7-14(9-26-24)20-8-18-22(35-20)21(28-12-27-18)15-5-16(34-11-15)10-25-23(30)13-3-2-4-17(6-13)36(31,32)29-19/h2-9,11-12,29H,10H2,1H3,(H,25,30)
InChIKeyPZYHYOBAASYQAV-UHFFFAOYSA-N
MW535.63 g/mol
LogP4.53
Rot. Bonds1

About 25-methoxy-22,22-dioxo-3,12,22λ6-trithia-6,8,15,23,26-pentazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,10,13(30),17(29),18,20,24,26-dodecaen-16-one

25-methoxy-22,22-dioxo-3,12,22λ6-trithia-6,8,15,23,26-pentazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,10,13(30),17(29),18,20,24,26-dodecaen-16-one (PubChem CID 71041953) has the molecular formula C24H17N5O4S3 and a molecular weight of 535.63 g/mol. Its IUPAC name is 25-methoxy-22,22-dioxo-3,12,22λ6-trithia-6,8,15,23,26-pentazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,10,13(30),17(29),18,20,24,26-dodecaen-16-one.

Molecular Properties

Compound Name25-methoxy-22,22-dioxo-3,12,22λ6-trithia-6,8,15,23,26-pentazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,10,13(30),17(29),18,20,24,26-dodecaen-16-one
PubChem CID71041953
Molecular FormulaC24H17N5O4S3
Molecular Weight535.63 g/mol
Exact Mass535.04
IUPAC Name25-methoxy-22,22-dioxo-3,12,22λ6-trithia-6,8,15,23,26-pentazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,10,13(30),17(29),18,20,24,26-dodecaen-16-one
SMILESCOc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cc(cs1)-c1ncnc3cc-2sc13
InChIInChI=1S/C24H17N5O4S3/c1-33-24-19-7-14(9-26-24)20-8-18-22(35-20)21(28-12-27-18)15-5-16(34-11-15)10-25-23(30)13-3-2-4-17(6-13)36(31,32)29-19/h2-9,11-12,29H,10H2,1H3,(H,25,30)
InChIKeyPZYHYOBAASYQAV-UHFFFAOYSA-N
XLogP4.53
TPSA123.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.63
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 25-methoxy-22,22-dioxo-3,12,22λ6-trithia-6,8,15,23,26-pentazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,10,13(30),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-22,22-dioxo-3,12,22λ6-trithia-6,8,15,23,26-pentazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,10,13(30),17(29),18,20,24,26-dodecaen-16-one?
The IUPAC name of 25-methoxy-22,22-dioxo-3,12,22λ6-trithia-6,8,15,23,26-pentazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,10,13(30),17(29),18,20,24,26-dodecaen-16-one (CID 71041953) is 25-methoxy-22,22-dioxo-3,12,22λ6-trithia-6,8,15,23,26-pentazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,10,13(30),17(29),18,20,24,26-dodecaen-16-one.
What is the SMILES notation for 25-methoxy-22,22-dioxo-3,12,22λ6-trithia-6,8,15,23,26-pentazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,10,13(30),17(29),18,20,24,26-dodecaen-16-one?
The canonical SMILES for 25-methoxy-22,22-dioxo-3,12,22λ6-trithia-6,8,15,23,26-pentazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,10,13(30),17(29),18,20,24,26-dodecaen-16-one is COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cc(cs1)-c1ncnc3cc-2sc13.
What is the InChIKey of 25-methoxy-22,22-dioxo-3,12,22λ6-trithia-6,8,15,23,26-pentazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,10,13(30),17(29),18,20,24,26-dodecaen-16-one?
The InChIKey is PZYHYOBAASYQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N5O4S3/c1-33-24-19-7-14(9-26-24)20-8-18-22(35-20)21(28-12-27-18)15-5-16(34-11-15)10-25-23(30)13-3-2-4-17(6-13)36(31,32)29-19/h2-9,11-12,29H,10H2,1H3,(H,25,30).
What are the key properties of 25-methoxy-22,22-dioxo-3,12,22λ6-trithia-6,8,15,23,26-pentazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,10,13(30),17(29),18,20,24,26-dodecaen-16-one?
25-methoxy-22,22-dioxo-3,12,22λ6-trithia-6,8,15,23,26-pentazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,10,13(30),17(29),18,20,24,26-dodecaen-16-one has a molecular weight of 535.63 g/mol, XLogP of 4.53, 1 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 25-methoxy-22,22-dioxo-3,12,22λ6-trithia-6,8,15,23,26-pentazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,10,13(30),17(29),18,20,24,26-dodecaen-16-one is sourced from PubChem (CID 71041953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).