17-((4-(Bis(2-chloroethyl)amino)benzoyl)oxy)-3-aza-A-homoandrost-4A-en-4-one
Basic information
- CAS
157757-77-2- Standard SMILES
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)NCC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)c1ccc(N(CCCl)CCCl)cc1- InChIKey
FVKMKEBFDIFXHH-SUAVODKESA-N- Molecular formula
- C30H40Cl2N2O3
- Average molar mass
- 547.6 g/mol
- Monoisotopic mass
- 546.2415985
Names & identifiers
- Preferred name
- 17-((4-(Bis(2-chloroethyl)amino)benzoyl)oxy)-3-aza-A-homoandrost-4A-en-4-one
- IUPAC
- [(1S,3aS,3bR,10aR,10bS,12aS)-10a,12a-dimethyl-7-oxo-2,3,3a,3b,4,5,8,9,10,10b,11,12-dodecahydro-1H-indeno[4,5-i][3]benzazepin-1-yl] 4-[bis(2-chloroethyl)amino]benzoate
Names & synonyms
157757-77-217-((4-(Bis(2-chloroethyl)amino)benzoyl)oxy)-3-aza-A-homoandrost-4A-en-4-one(17-beta)-17-((4-(Bis(2-chloroethyl)amino)benzoyl)oxy)-3-aza-A-homoandrost-4a-en-4-one3-Aza-A-homoandrost-4a-en-4-one, 17-((4-(bis(2-chloroethyl)amino)benzoyl)oxy)-, (17-beta)-DTXSID90935791(5aR,5bS,7aS,8S,10aS,10bR)-2-Hydroxy-5a,7a-dimethyl-4,5,5a,5b,6,7,7a,8,9,10,10a,10b,11,12-tetradecahydrocyclopenta[5,6]naphtho[1,2-d]azepin-8-yl 4-[bis(2-chloroethyl)amino]benzoate2-Hydroxy-5a,7a-dimethyl-4,5,5a,5b,6,7,7a,8,9,10,10a,10b,11,12-tetradecahydrocyclopenta[5,6]naphtho[1,2-d]azepin-8-yl 4-[bis(2-chloroethyl)amino]benzoate
Database identifiers
- CAS
157757-77-2- PubChem CID
- 197359
- DTXSID
DTXSID90935791- Nikkaji
- J646.131J
Properties
Computed structural properties
- XLogP
- 6.4
- Topological polar surface area
- 58.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 8
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 882
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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