8-Azaethynylestradiol
Basic information
- CAS
39650-18-5- Standard SMILES
C#C[C@]1(O)CC[C@H]2N3CCc4cc(O)ccc4[C@H]3CC[C@@]21C- InChIKey
LHEZGWXGSLMXDB-YRXWBPOGSA-N- Molecular formula
- C19H23NO2
- Average molar mass
- 297.4 g/mol
- Monoisotopic mass
- 297.17287898
Names & identifiers
- Preferred name
- 8-Azaethynylestradiol
- IUPAC
- (1R,11R,14R,15S)-14-ethynyl-15-methyl-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-triene-5,14-diol
Names & synonyms
8-Azaethynylestradiol39650-18-5RefChem:106916DTXSID00960271(1R,11R,14R,15S)-14-ethynyl-15-methyl-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-triene-5,14-diol8-Aza-19-norpregna-1,3,5(10)-trien-20-yne-3,17-diol, (17alpha)-(1R,3aR,10bR,12aS)-1-Ethynyl-12a-methyl-1,2,3,3a,5,6,10b,11,12,12a-decahydrocyclopenta[5,6]pyrido[2,1-a]isoquinoline-1,8-diol1-Ethynyl-12a-methyl-1,2,3,3a,5,6,10b,11,12,12a-decahydrocyclopenta[5,6]pyrido[2,1-a]isoquinoline-1,8-diol
Database identifiers
- CAS
39650-18-5- PubChem CID
- 68585
- DTXSID
DTXSID00960271
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 43.7 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 511
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…