Basic information
- CAS
33068-77-8- Standard SMILES
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2N(CCCl)CCCl- InChIKey
MUDUBLGOHBPCKH-LLINQDLYSA-N- Molecular formula
- C23H35Cl2NO
- Average molar mass
- 412.4 g/mol
- Monoisotopic mass
- 411.2095701
Names & identifiers
- Preferred name
- Androst-4-en-3-one, 17-beta-bis(2-chloroethyl)amino-
- IUPAC
- (8R,9S,10R,13S,14S,17S)-17-[bis(2-chloroethyl)amino]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
- English name
- 17β-[Bis(2-chloroethyl)amino]androst-4-en-3-one
- Molecular formula
- C23H35Cl2NO
- Molecular weight
- 412.44
Names & synonyms
33068-77-817-beta-Bis(2-chloroethyl)aminoandrost-4-en-3-oneANDROST-4-EN-3-ONE, 17-beta-BIS(2-CHLOROETHYL)AMINO-RefChem:31953017beta-[Bis(2-chloroethyl)amino]androst-4-en-3-oneDTXSID7095468717-[Bis(2-chloroethyl)amino]androst-4-en-3-one17β-[Bis(2-chloroethyl)amino]androst-4-en-3-oneAndrost-4-en-3-one, 17-[bis(2-chloroethyl)amino]-, (17β)- (9CI)
Database identifiers
- CAS
33068-77-8- PubChem CID
- 36313
- DTXSID
DTXSID70954687- Nikkaji
- J55.359J
Properties
Computed structural properties
- XLogP
- 5.2
- Topological polar surface area
- 20.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 613
Physicochemical properties
- Boiling point
- 478.3 · 478.3±45.0 °C(Predicted)
- Density
- 1.16 · 1.16±0.1 g/cm3(Predicted)
- pka
- 6.27 · 6.27±0.60(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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