Basic information
- CAS
146678-51-5- Standard SMILES
C[C@]12CC[C@H](OC(=O)Cc3ccc(N(CCCl)CCCl)cc3)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)NCCC[C@@H]12- InChIKey
CPICDLRHHBTQBZ-ABKLYSGHSA-N- Molecular formula
- C31H46Cl2N2O2
- Average molar mass
- 549.6 g/mol
- Monoisotopic mass
- 548.2936341
Overview
structure given in first source
Names & identifiers
- Preferred name
- 3-hydroxy-17-aza-D-homoandrostan-4-N,N-bis(2-chloroethyl)aminophenylacetate
- IUPAC
- [(4aS,4bR,6aS,8S,10aS,10bS,12aS)-10a,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-hexadecahydronaphtho[2,1-f]quinolin-8-yl] 2-[4-[bis(2-chloroethyl)amino]phenyl]acetate
- English name
- 3-hydroxy-17-aza-D-homoandrostan-4-N,N-bis(2-chloroethyl)aminophenylacetate
- Molecular formula
- C31H46Cl2N2O2
- Molecular weight
- 549.62
Names & synonyms
146678-51-53-Hydroxy-17-aza-D-homoandrostan-4-N,N-bis(2-chloroethyl)aminophenylacetateRefChem:940803-HAHAAP17a-Aza-D-homoandrostan-3-ol, 4-(bis(2-chloroethyl)amino)benzeneacetate (ester), (3-beta,5-alpha)-3-beta-hydroxy-17a-aza-D-homo-5alpha-androstan-p-N,N-bis(2-chloroethyl)aminophenylacetateDTXSID50932882(4aS,4bR,6aS,8S,10aS,10bS,12aS)-10a,12a-Dimethyloctadecahydronaphtho[2,1-f]quinolin-8-yl {4-[bis(2-chloroethyl)amino]phenyl}acetate10a,12a-Dimethyloctadecahydronaphtho[2,1-f]quinolin-8-yl {4-[bis(2-chloroethyl)amino]phenyl}acetateBenzeneacetic acid, 4-[bis(2-chloroethyl)amino]-, (4aS,4bR,6aS,8S,10aS,10bS,12aS)-octadecahydro-10a,12a-dimethylnaphtho[2,1-f]quinolin-8-yl ester
Database identifiers
- CAS
146678-51-5- PubChem CID
- 3035781
- DTXSID
DTXSID50932882- Nikkaji
- J446.152E
Properties
Computed structural properties
- XLogP
- 7.3
- Topological polar surface area
- 41.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 9
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 768
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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