Basic information
- CAS
68426-41-5- Standard SMILES
C[C@]12CC[C@H](OC(=O)CCCc3ccc(N(CCCl)CCCl)cc3)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)NC(=O)CC[C@@H]12- InChIKey
RZUXNVWHBNYWOU-YFZVQILUSA-N- Molecular formula
- C33H48Cl2N2O3
- Average molar mass
- 591.6 g/mol
- Monoisotopic mass
- 590.3041988
Names & identifiers
- Preferred name
- Hsal-chlorambucil
- IUPAC
- [(4aS,4bR,6aS,8S,10aS,10bS,12aS)-10a,12a-dimethyl-2-oxo-3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-tetradecahydro-1H-naphtho[2,1-f]quinolin-8-yl] 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate
- English name
- 3-hydroxy-13,17-secoandrostan-17-oic-13,17-lactam (4-(bis(2-chloroethyl)amino)phenyl)butyrate
- Molecular formula
- C33H48Cl2N2O3
- Molecular weight
- 591.65
Names & synonyms
Hsal-chlorambucilRefChem:92307968426-41-5[(4aS,4bR,6aS,8S,10aS,10bS,12aS)-10a,12a-dimethyl-2-oxo-3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-tetradecahydro-1H-naphtho[2,1-f]quinolin-8-yl] 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoateDTXSID309880443-Hydroxy-13,17-secoandrostan-17-oic-13,17-lactam (4-(bis(2-chloroethyl)amino)phenyl)butyrate(4aS,4bR,6aS,8S,10aS,10bS,12aS)-2-Hydroxy-10a,12a-dimethyl-3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadecahydronaphtho[2,1-f]quinolin-8-yl 4-{4-[bis(2-chloroethyl)amino]phenyl}butanoate17a-Aza-D-homoandrostan-17-one, 3-(4-(4-(bis(2-chloroethyl)amino)phenyl)-1-oxobutoxy)-, (3beta,5alpha)-2-Hydroxy-10a,12a-dimethyl-3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadecahydronaphtho[2,1-f]quinolin-8-yl 4-{4-[bis(2-chloroethyl)amino]phenyl}butanoateBenzenebutanoic acid, 4-[bis(2-chloroethyl)amino]-, (4aS,4bR,6aS,8S,10aS,10bS,12aS)-octadecahydro-10a,12a-dimethyl-2-oxonaphtho[2,1-f]quinolin-8-yl ester
Database identifiers
- CAS
Properties
Computed structural properties
- XLogP
- 7.2
- Topological polar surface area
- 58.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 11
- Heavy atoms
- 40
- Formal charge
- 0
- Complexity
- 874
Physicochemical properties
- Boiling point
- 717.116 · 717.116±60.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.199 · 1.199±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 15.948 · 15.948±0.70(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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