(2'S,3R,5'R,5aR,8S,8aS,9aR)-8-(Acetyloxy)octahydro-8a-hydroxy-3-(hydroxymethyl)-2,4',4',5'-tetramethylspiro(8H-3,9a-epithio-7H-cyclopenta(4,5)pyrrolo(1,2-a)pyrazine-7,2'(3'H)-furan)-1,3',4-trione
Basic information
- CAS
64542-78-5- Standard SMILES
CC(=O)O[C@H]1[C@]2(O)C[C@]34S[C@](CO)(C(=O)N3[C@@H]2C[C@]12O[C@H](C)C(C)(C)C2=O)N(C)C4=O- InChIKey
ITMLCHOGYDYPNT-OQIMMBKLSA-N- Molecular formula
- C20H26N2O8S
- Average molar mass
- 454.5 g/mol
- Monoisotopic mass
- 454.14098697
Overview
Sirodesmin H is an organic molecule.
Names & identifiers
- Preferred name
- (2'S,3R,5'R,5aR,8S,8aS,9aR)-8-(Acetyloxy)octahydro-8a-hydroxy-3-(hydroxymethyl)-2,4',4',5'-tetramethylspiro(8H-3,9a-epithio-7H-cyclopenta(4,5)pyrrolo(1,2-a)pyrazine-7,2'(3'H)-furan)-1,3',4-trione
- IUPAC
- [(1R,3S,4S,5S,5'R,7R,10R)-3-hydroxy-10-(hydroxymethyl)-4',4',5',11-tetramethyl-3',9,12-trioxospiro[13-thia-8,11-diazatetracyclo[8.2.1.01,8.03,7]tridecane-5,2'-oxolane]-4-yl] acetate
Names & synonyms
Sirodesmin H64542-78-5Sirodesmin A, 14-dethio-, (5'R,7S)-DTXSID60214808[(1R,3S,4S,5S,5'R,7R,10R)-3-hydroxy-10-(hydroxymethyl)-4',4',5',11-tetramethyl-3',9,12-trioxospiro[13-thia-8,11-diazatetracyclo[8.2.1.01,8.03,7]tridecane-5,2'-oxolane]-4-yl] acetate((1R,3S,4S,5S,5'R,7R,10R)-3-hydroxy-10-(hydroxymethyl)-4',4',5',11-tetramethyl-3',9,12-trioxospiro(13-thia-8,11-diazatetracyclo(8.2.1.01,8.03,7)tridecane-5,2'-oxolane)-4-yl) acetate5-((2R,3R,4R,5R)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyl-tetrahydrofuran-2-yl)-1,3-benzodioxole5-[(2R,3R,4R,5R)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyl-tetrahydrofuran-2-yl]-1,3-benzodioxoleRefChem:905740DTXCID50137299(2'S,3R,5'R,5aR,8S,8aS,9aR)-8-(Acetyloxy)octahydro-8a-hydroxy-3-(hydroxymethyl)-2,4',4',5'-tetramethylspiro(8H-3,9a-epithio-7H-cyclopenta(4,5)pyrrolo(1,2-a)pyrazine-7,2'(3'H)-furan)-1,3',4-trione(5'R,7S)-14-Dethiosirodesmin A
Show more names
CHEMBL511647AC1L9DK2CHEBI:9165Q27108294(2'S,3R,5'R,5aR,8S,8aS,9aR)-8a-Hydroxy-3-(hydroxymethyl)-2,4',4',5'-tetramethyl-1,3',4-trioxooctahydro-8H-spiro[3,9a-epithiocyclopenta[4,5]pyrrolo[1,2-a]pyrazine-7,2'-oxolan]-8-yl acetate
Properties
Computed structural properties
- XLogP
- -0.6
- Topological polar surface area
- 159 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 3
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 955
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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