Basic information
- CAS
1026654-03-4- Standard SMILES
CCCc1cc2c(s1)CN[C@@H]1CCc3cc(OC(C)=O)c(O)cc3[C@@H]21- InChIKey
UPBWWZKWFQBCML-UZLBHIALSA-N- Molecular formula
- C20H23NO3S
- Average molar mass
- 357.5 g/mol
- Monoisotopic mass
- 357.13986477
Names & identifiers
- Preferred name
- 10-Deacetyl adrogolide
- IUPAC
- [(1S,10R)-4-hydroxy-15-propyl-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaen-5-yl] acetate
Names & synonyms
10-Deacetyl adrogolideA-86929 monoacetate 28A7U66KA5UA-86929.1 monoacetate 2 free baseUNII-8A7U66KA5U1026654-03-4(-)-trans 9-Acetyloxy-10-hydroxy-2-propyl-4,5,5a,6,7,11b-hexahydro-3-thia-5- azacyclopent-1-ena(C)phenanthreneBenzo(f)thieno(2,3-C)quinoline-9,10-diol, 4,5,5a,6,7,11b-hexahydro-2-propyl-, 9-acetate, (5aR,11bS)-
Database identifiers
- CAS
1026654-03-4- PubChem CID
- 9975615
- UNII
- 8A7U66KA5U
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 86.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 501
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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