(1S,13R)-7-hydroxy-13-methyl-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,16,18,20(29),23,25,27-octaene-6,9-dione

C26H25N3O4S — CID 174002732

IUPAC(1S,13R)-7-hydroxy-13-methyl-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,16,18,20(29),23,25,27-octaene-6,9-dione
SMILESC[C@@H]1CCN2CN([C@@H]3c4ccccc4SCc4cccc(c43)OC1)n1ccc(=O)c(O)c1C2=O
InChIInChI=1S/C26H25N3O4S/c1-16-9-11-27-15-29(28-12-10-19(30)25(31)24(28)26(27)32)23-18-6-2-3-8-21(18)34-14-17-5-4-7-20(22(17)23)33-13-16/h2-8,10,12,16,23,31H,9,11,13-15H2,1H3/t16-,23-/m1/s1
InChIKeyZCARDQXIKCIYBK-WAIKUNEKSA-N
MW475.57 g/mol
LogP3.72
Rot. Bonds

About (1S,13R)-7-hydroxy-13-methyl-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,16,18,20(29),23,25,27-octaene-6,9-dione

(1S,13R)-7-hydroxy-13-methyl-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,16,18,20(29),23,25,27-octaene-6,9-dione (PubChem CID 174002732) has the molecular formula C26H25N3O4S and a molecular weight of 475.57 g/mol. Its IUPAC name is (1S,13R)-7-hydroxy-13-methyl-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,16,18,20(29),23,25,27-octaene-6,9-dione.

Molecular Properties

Compound Name(1S,13R)-7-hydroxy-13-methyl-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,16,18,20(29),23,25,27-octaene-6,9-dione
PubChem CID174002732
Molecular FormulaC26H25N3O4S
Molecular Weight475.57 g/mol
Exact Mass475.16
IUPAC Name(1S,13R)-7-hydroxy-13-methyl-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,16,18,20(29),23,25,27-octaene-6,9-dione
SMILESC[C@@H]1CCN2CN([C@@H]3c4ccccc4SCc4cccc(c43)OC1)n1ccc(=O)c(O)c1C2=O
InChIInChI=1S/C26H25N3O4S/c1-16-9-11-27-15-29(28-12-10-19(30)25(31)24(28)26(27)32)23-18-6-2-3-8-21(18)34-14-17-5-4-7-20(22(17)23)33-13-16/h2-8,10,12,16,23,31H,9,11,13-15H2,1H3/t16-,23-/m1/s1
InChIKeyZCARDQXIKCIYBK-WAIKUNEKSA-N
XLogP3.72
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1S,13R)-7-hydroxy-13-methyl-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,16,18,20(29),23,25,27-octaene-6,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,13R)-7-hydroxy-13-methyl-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,16,18,20(29),23,25,27-octaene-6,9-dione?
The IUPAC name of (1S,13R)-7-hydroxy-13-methyl-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,16,18,20(29),23,25,27-octaene-6,9-dione (CID 174002732) is (1S,13R)-7-hydroxy-13-methyl-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,16,18,20(29),23,25,27-octaene-6,9-dione.
What is the SMILES notation for (1S,13R)-7-hydroxy-13-methyl-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,16,18,20(29),23,25,27-octaene-6,9-dione?
The canonical SMILES for (1S,13R)-7-hydroxy-13-methyl-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,16,18,20(29),23,25,27-octaene-6,9-dione is C[C@@H]1CCN2CN([C@@H]3c4ccccc4SCc4cccc(c43)OC1)n1ccc(=O)c(O)c1C2=O.
What is the InChIKey of (1S,13R)-7-hydroxy-13-methyl-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,16,18,20(29),23,25,27-octaene-6,9-dione?
The InChIKey is ZCARDQXIKCIYBK-WAIKUNEKSA-N. The full InChI is InChI=1S/C26H25N3O4S/c1-16-9-11-27-15-29(28-12-10-19(30)25(31)24(28)26(27)32)23-18-6-2-3-8-21(18)34-14-17-5-4-7-20(22(17)23)33-13-16/h2-8,10,12,16,23,31H,9,11,13-15H2,1H3/t16-,23-/m1/s1.
What are the key properties of (1S,13R)-7-hydroxy-13-methyl-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,16,18,20(29),23,25,27-octaene-6,9-dione?
(1S,13R)-7-hydroxy-13-methyl-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,16,18,20(29),23,25,27-octaene-6,9-dione has a molecular weight of 475.57 g/mol, XLogP of 3.72, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,13R)-7-hydroxy-13-methyl-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,16,18,20(29),23,25,27-octaene-6,9-dione is sourced from PubChem (CID 174002732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).