Basic information
- CAS
119252-96-9- Standard SMILES
C#C[C@@H]1CC[C@H]2[C@@H]3CCc4cc(Oc5nc(Cl)nc(-c6c7ccccc7cn6C)n5)c(O)cc4[C@H]3CC[C@]12C- InChIKey
ZMQJZDSZZYIXHC-NUFABLDKSA-N- Molecular formula
- C32H31ClN4O2
- Average molar mass
- 539.1 g/mol
- Monoisotopic mass
- 538.2135539
Names & identifiers
- Preferred name
- Ethinylestradiol monoether with 4-chloro-6-(2-methyl-2H-isoindol-1-yl)-1,3,5-triazin-2-ol
- IUPAC
- (8S,9S,13S,14S,17S)-3-[[4-chloro-6-(2-methylisoindol-1-yl)-1,3,5-triazin-2-yl]oxy]-17-ethynyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-ol
Names & synonyms
119252-96-9Ethinylestradiol monoether with 4-chloro-6-(2-methyl-2H-isoindol-1-yl)-1,3,5-triazin-2-olDTXSID1092290119-Norpregna-1,3,5(10)-trien-20-ynol, 3(or 17)-((4-chloro-6-(2-methyl-2H-isoindol-1-yl)-1,3,5-triazin-2-yl)oxy)-, (17alpha)-3-{[4-Chloro-6-(2-methyl-2H-isoindol-1-yl)-1,3,5-triazin-2-yl]oxy}-17alpha-19-norpregna-1(10),2,4-trien-20-yn-2-ol3-{[4-Chloro-6-(2-methyl-2H-isoindol-1-yl)-1,3,5-triazin-2-yl]oxy}-19-norpregna-1(10),2,4-trien-20-yn-2-ol
Database identifiers
- CAS
119252-96-9- PubChem CID
- 3036601
- DTXSID
DTXSID10922901
Properties
Computed structural properties
- XLogP
- 8
- Topological polar surface area
- 73.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 39
- Formal charge
- 0
- Complexity
- 958
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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