17-Oxoestra-1(10),2,4-trien-3-yl hydrogen sulfate--piperazine (1/1)
Basic information
- CAS
29080-16-8- Standard SMILES
C1CNCCN1.CC12CC[C@@H]3c4ccc(OS(=O)(=O)O)cc4CCC3[C@@H]1CCC2=O- InChIKey
HZEQBCVBILBTEP-GWKMLMIWSA-N- Molecular formula
- C22H32N2O5S
- Average molar mass
- 436.6 g/mol
- Monoisotopic mass
- 436.2031933
Names & identifiers
- Preferred name
- 17-Oxoestra-1(10),2,4-trien-3-yl hydrogen sulfate--piperazine (1/1)
- IUPAC
- [(9S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate;piperazine
Names & synonyms
DTXSID6095168029080-16-817-Oxoestra-1(10),2,4-trien-3-yl hydrogen sulfate--piperazine (1/1)(8xi,13xi)-17-Oxoestra-1(10),2,4-trien-3-yl hydrogen sulfate--piperazine (1/1)
Database identifiers
- CAS
29080-16-8- PubChem CID
- 23703
- DTXSID
DTXSID60951680
Properties
Computed structural properties
- Topological polar surface area
- 113 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 2
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 650
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Compound notes
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