Estrynamine
Basic information
- CAS
115058-60-1- Standard SMILES
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)C#CCN- InChIKey
KEJIBDQSDKTWLS-MJCUULBUSA-N- Molecular formula
- C21H27NO2
- Average molar mass
- 325.4 g/mol
- Monoisotopic mass
- 325.2041791
Overview
structure given in first source
Names & identifiers
- Preferred name
- Estrynamine
- IUPAC
- (8R,9S,13S,14S,17S)-17-(3-aminoprop-1-ynyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
- English name
- estrynamine
- Molecular formula
- C21H27NO2
- Molecular weight
- 325.45
Names & synonyms
Estrynamine115058-60-117-(3'-Amino-1'-propyn-1'-yl)estradiolRefChem:137962Estra-1,3,5(10)-triene-3,17-diol, 17-(3-amino-1-propynyl)-, (17beta)-Estra-1,3,5(10)-triene-3,17-diol, 17-(3-amino-1-propyn-1-yl)-, (17β)-
Database identifiers
- CAS
115058-60-1- PubChem CID
- 67389
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 66.5 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 563
Physicochemical properties
- Boiling point
- 522.7 · 522.7±50.0 °C(Predicted)
- Density
- 1.23 · 1.23±0.1 g/cm3(Predicted)
- pka
- 10.24 · 10.24±0.60(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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