Basic information
- CAS
86217-12-1- Standard SMILES
COC1(CO)C(=O)N2C3CC4(OC(C)C(C)(C)C4=O)C(OC(C)=O)C3(O)CC2(S)C(=O)N1C- InChIKey
DZKJFLKSZOJZLH-UHFFFAOYSA-N- Molecular formula
- C21H30N2O9S
- Average molar mass
- 486.5 g/mol
- Monoisotopic mass
- 486.16720171
Names & identifiers
- Preferred name
- Spiro(7H-cyclopenta(4,5)pyrrolo(1,2-a)pyrazine-7,2'(3'H)-furan)-1,3',4-trione, 6-(acetyloxy)decahydro-5a-hydroxy-2-(hydroxymethyl)-4a-mercapto-2-methoxy-3,4',4',5'-tetramethyl-
- IUPAC
- [6-hydroxy-11-(hydroxymethyl)-11-methoxy-4',4',5',10-tetramethyl-3',9,12-trioxo-8-sulfanylspiro[1,10-diazatricyclo[6.4.0.02,6]dodecane-4,2'-oxolane]-5-yl] acetate
Names & synonyms
86217-12-1Spiro(7H-cyclopenta(4,5)pyrrolo(1,2-a)pyrazine-7,2'(3'H)-furan)-1,3',4-trione, 6-(acetyloxy)decahydro-5a-hydroxy-2-(hydroxymethyl)-4a-mercapto-2-methoxy-3,4',4',5'-tetramethyl-DTXSID5010066488a-Hydroxy-3-(hydroxymethyl)-3-methoxy-2,4',4',5'-tetramethyl-1,3',4-trioxo-9a-sulfanyldecahydrospiro[cyclopenta[4,5]pyrrolo[1,2-a]pyrazine-7,2'-oxolan]-8-yl acetate
Database identifiers
- CAS
86217-12-1- PubChem CID
- 187481
- DTXSID
DTXSID501006648
Properties
Computed structural properties
- XLogP
- -0.9
- Topological polar surface area
- 144 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 4
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 958
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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