Spiro(7H-cyclopenta(4,5)pyrrolo(1,2-a)pyrazine-7,2'(3'H)-furan)-1,3',4-trione, 8-(acetyloxy)decahydro-8a-hydroxy-3-(hydroxymethyl)-3,9a-dimercapto-2,4',4',5'-tetramethyl-, (3R-(3alpha,5abeta,7alpha(R*),8beta,8abeta,9aalpha))-
Basic information
- CAS
86197-03-7- Standard SMILES
CC(=O)O[C@H]1[C@]2(O)C[C@@]3(S)C(=O)N(C)[C@@](S)(CO)C(=O)N3[C@@H]2C[C@]12O[C@H](C)C(C)(C)C2=O- InChIKey
APONSYIHGGZDAA-OQIMMBKLSA-N- Molecular formula
- C20H28N2O8S2
- Average molar mass
- 488.6 g/mol
- Monoisotopic mass
- 488.1287082
Names & identifiers
- Preferred name
- Spiro(7H-cyclopenta(4,5)pyrrolo(1,2-a)pyrazine-7,2'(3'H)-furan)-1,3',4-trione, 8-(acetyloxy)decahydro-8a-hydroxy-3-(hydroxymethyl)-3,9a-dimercapto-2,4',4',5'-tetramethyl-, (3R-(3alpha,5abeta,7alpha(R*),8beta,8abeta,9aalpha))-
- IUPAC
- [(2R,4S,5S,5'R,6S,8R,11R)-6-hydroxy-11-(hydroxymethyl)-4',4',5',10-tetramethyl-3',9,12-trioxo-8,11-bis(sulfanyl)spiro[1,10-diazatricyclo[6.4.0.02,6]dodecane-4,2'-oxolane]-5-yl] acetate
Names & synonyms
86197-03-7Spiro(7H-cyclopenta(4,5)pyrrolo(1,2-a)pyrazine-7,2'(3'H)-furan)-1,3',4-trione, 8-(acetyloxy)decahydro-8a-hydroxy-3-(hydroxymethyl)-3,9a-dimercapto-2,4',4',5'-tetramethyl-, (3R-(3alpha,5abeta,7alpha(R*),8beta,8abeta,9aalpha))-DTXSID901006638(2'S,3R,5'R,5aR,8S,8aS,9aR)-8a-Hydroxy-3-(hydroxymethyl)-2,4',4',5'-tetramethyl-1,3',4-trioxo-3,9a-bis(sulfanyl)decahydrospiro[cyclopenta[4,5]pyrrolo[1,2-a]pyrazine-7,2'-oxolan]-8-yl acetate8a-Hydroxy-3-(hydroxymethyl)-2,4',4',5'-tetramethyl-1,3',4-trioxo-3,9a-bis(sulfanyl)decahydrospiro[cyclopenta[4,5]pyrrolo[1,2-a]pyrazine-7,2'-oxolan]-8-yl acetate
Database identifiers
- CAS
86197-03-7- PubChem CID
- 187477
- DTXSID
DTXSID901006638
Properties
Computed structural properties
- XLogP
- -0.5
- Topological polar surface area
- 136 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 3
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 945
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…