Basic information
- CAS
24141-90-0- Standard SMILES
C[C@]12CC[C@H](OC(=O)Cc3ccc(N(CCCl)CCCl)cc3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12- InChIKey
XMEZZNCIZQQXCV-AXOMYGEFSA-N- Molecular formula
- C31H41Cl2NO3
- Average molar mass
- 546.6 g/mol
Names & identifiers
- Preferred name
- Testosterone mustard
- IUPAC
- [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-[4-[bis(2-chloroethyl)amino]phenyl]acetate
- English name
- 3β-[[[4-[Bis(2-chloroethyl)amino]phenyl]acetyl]oxy]androst-5-en-17-one
- Molecular formula
- C31H41Cl2NO3
- Molecular weight
- 546.57
Names & synonyms
Testosterone mustard24141-90-0RefChem:1883323 beta-hydroxyandrost-5-en-17-one p-(bis(2-chloroethyl)amino)phenylacetateDehydroepiandrosterone mustardNSC-121210(3beta)-3-(((4-(Bis(2-chloroethyl)amino)phenyl)acetyl)oxy)androst-5-en-17-oneCHEMBL1995088NSC1212103beta-[[[4-[Bis(2-chloroethyl)amino]phenyl]acetyl]oxy]androst-5-en-17-oneNSC 121210Androst-5-en-17-one, 3-(((4-(bis(2-chloroethyl)amino)phenyl)acetyl)oxy)-, (3beta)-
Show more names
Prasterone mustard3β-[[[4-[Bis(2-chloroethyl)amino]phenyl]acetyl]oxy]androst-5-en-17-oneAndrost-5-en-17-one, 3-[[2-[4-[bis(2-chloroethyl)amino]phenyl]acetyl]oxy]-, (3β)-
Androst-5-en-17-one, 3beta-hydroxy-, (p-(bis(2-chloroethyl)amino)phenyl)acetateNCI60_000498Androst-5-en-17-one, [p-[bis(2-chloroethyl)amino]phenyl]acetate3.beta.-Hydroxyandrost-5-en-17-one-p-[bis(2-chloroethyl)aminophenyl]acetate
Database identifiers
- CAS
24141-90-0- PubChem CID
- 198019
- ChEMBL
CHEMBL1995088- Nikkaji
- J395.507I
Properties
Computed structural properties
- XLogP
- 6.7
- Topological polar surface area
- 46.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 9
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 878
Physicochemical properties
- Melting point
- 124 · 124-125 °C(Solvent: Ethyl acetate)
- Boiling point
- 650.004 · 650.004±55.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.224 · 1.224±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 4.219 · 4.219±0.50(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…