Basic information
- CAS
53-44-1- Standard SMILES
COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OCCC#N)CC[C@@H]12- InChIKey
SKZOMAZQGJCCKH-AANPDWTMSA-N- Molecular formula
- C22H29NO2
- Average molar mass
- 339.5 g/mol
- Monoisotopic mass
- 339.21982917
Names & identifiers
- Preferred name
- 3-((3-Methoxyestra-1,3,5(10)-trien-17-beta-yl)oxy)-propanenitrile
- IUPAC
- 3-[[(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]propanenitrile
Names & synonyms
RS-219653-44-11K4K9BIH91NSC-898433-((3-Methoxyestra-1,3,5(10)-trien-17-beta-yl)oxy)-propanenitrilePropionitrile, 3-((3-methoxyestra-1,3,5(10)-trien-17-beta-yl)oxy)-UNII-1K4K9BIH91NSC89843NSC 89843BRN 21654293-Methoxy-17-beta-cyanethoxyestra-1,3,5(10)-trien3-Methoxy-17-beta-cyanethoxyoestra-1,3,5(10)-trien
Show more names
DTXSID3010189203-((3-Methoxyestra-1,3,5(10)-trien-17-beta-yl)oxy)propionitrileQ272525223-{[3-Methoxyestra-1(10),2,4-trien-17beta-yl]oxy}propanenitrileESTRA-1,3,5(10)-TRIENE, 17.BETA.-(2-CYANOETHOXY)-3-METHOXY-3-((3-METHOXYESTRA-1,3,5(10)-TRIEN-17-.BETA.-YL)OXY)-PROPANENITRILEPROPANENITRILE, 3-(((17.BETA.)-3-METHOXYESTRA-1,3,5(10)-TRIEN-17-YL)OXY)-PROPIONITRILE, 3-((3-METHOXYESTRA-1,3,5(10)-TRIEN-17-.BETA.-YL)OXY)-
Database identifiers
- CAS
53-44-1- PubChem CID
- 259692
- DTXSID
DTXSID301018920- UNII
- 1K4K9BIH91
- Nikkaji
- J90.402C
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 42.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 525
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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