Basic information
- CAS
5091-32-7- Standard SMILES
CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@H]1[C@H]2N1S(=O)(=O)c1ccc(C)cc1- InChIKey
WWBNQTBDBRHPRV-GZFIFMBNSA-N- Molecular formula
- C22H24N4O7S
- Average molar mass
- 488.5 g/mol
- Monoisotopic mass
- 488.13657029
Names & identifiers
- Preferred name
- [6-Amino-8a-methoxy-5-methyl-1-(4-methylbenzene-1-sulfonyl)-4,7-dioxo-1,1a,2,4,7,8,8a,8b-octahydroazireno[2',3':3,4]pyrrolo[1,2-a]indol-8-yl]methyl hydrogen carbonimidate
- IUPAC
- [(4S,6R,7R,8S)-11-amino-7-methoxy-12-methyl-5-(4-methylphenyl)sulfonyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate
Names & synonyms
DTXSID10965176[6-Amino-8a-methoxy-5-methyl-1-(4-methylbenzene-1-sulfonyl)-4,7-dioxo-1,1a,2,4,7,8,8a,8b-octahydroazireno[2',3':3,4]pyrrolo[1,2-a]indol-8-yl]methyl hydrogen carbonimidate[(1aS,8S,8aR,8bR)-6-Amino-8a-methoxy-5-methyl-1-(4-methylbenzene-1-sulfonyl)-4,7-dioxo-1,1a,2,4,7,8,8a,8b-octahydroazirino[2',3':3,4]pyrrolo[1,2-a]indol-8-yl]methyl hydrogen carbonimidate
Database identifiers
- CAS
5091-32-7- PubChem CID
- 199833
- DTXSID
DTXSID10965176
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 170 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 6
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 1,150
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…