[3-Hydroxy-10-(hydroxymethyl)-4',4',5',14-tetramethyl-3',9,13-trioxospiro[11,12-dithia-8,14-diazatetracyclo[8.2.2.01,8.03,7]tetradecane-5,2'-oxolane]-4-yl] acetate
Basic information
- CAS
52988-50-8- Standard SMILES
CC(=O)OC1C2(CC3N4C(=O)C5(CO)SSC4(CC31O)C(=O)N5C)OC(C)C(C)(C)C2=O- InChIKey
KTAIGLOGMSQPCG-UHFFFAOYSA-N- Molecular formula
- C20H26N2O8S2
- Average molar mass
- 486.6 g/mol
- Monoisotopic mass
- 486.11305814
Overview
Sirodesmin A has been reported in Leptosphaeria maculans with data available.
Names & identifiers
- Preferred name
- [3-Hydroxy-10-(hydroxymethyl)-4',4',5',14-tetramethyl-3',9,13-trioxospiro[11,12-dithia-8,14-diazatetracyclo[8.2.2.01,8.03,7]tetradecane-5,2'-oxolane]-4-yl] acetate
- IUPAC
- [3-hydroxy-10-(hydroxymethyl)-4',4',5',14-tetramethyl-3',9,13-trioxospiro[11,12-dithia-8,14-diazatetracyclo[8.2.2.01,8.03,7]tetradecane-5,2'-oxolane]-4-yl] acetate
Names & synonyms
MLS002702135NSC294408SMR001565700cid_325517CHEMBL1713955SCHEMBL14986944BDBM80816TAN 1496BDTXSID60967448KTAIGLOGMSQPCG-UHFFFAOYSA-NNSC-294408[hydroxy-(hydroxymethyl)-4',4',5'-tetramethyl-3'-trioxo-spiro[[?]-[?],2'-tetrahydrofuran]yl] acetate
Show more names
8a-Hydroxy-3-(hydroxymethyl)-2,4',4',5'-tetramethyl-1,3',4-trioxooctahydro-8H-spiro[3,9a-epidithiocyclopenta[4,5]pyrrolo[1,2-a]pyrazine-7,2'-oxolan]-8-yl acetateSpiro[furan-2(3H),7'(8'H)-[3,9a](iminomethano)[9aH]cyclopenta[4,5]pyrrolo[2,1-c][1,2,4]dithiazine]- 3,4',10'(3'H)-trione, 8'-(acetyloxy)-4,5,5'a,6',8'a,9'-hexahydro-8'a-hydroxy-3'-(hydroxymethyl)-4,4,5,11'-tetramethyl-Spiro[furan-2(3H),9a](iminomethano)[9aH] cyclopenta[4,5]pyrrolo[2,1-c][1,2,4]dithiazine]- 3,4',10'(3'H)-trione, 8'-(acetyloxy)-4,5,5'a,6',8'a,9'-hexahydro-8'a-hydroxy- 3'-(hydroxymethyl)-4,4,5,11'-tetramethyl-
Database identifiers
- CAS
52988-50-8- PubChem CID
- 325517
- DTXSID
DTXSID60967448- ChEMBL
CHEMBL1713955
Properties
Computed structural properties
- XLogP
- -0.6
- Topological polar surface area
- 184 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 3
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 975
Related reactions
2 records
Compound notes
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