3-((2-(Bis(2-chloroethyl)amino)benzoyl)oxy)-, (3beta)-17a-aza-D-homoandrost-5-en-17-one

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Basic information

CAS: 157757-69-2
Standard SMILES: C[C@]12CC[C@H](OC(=O)c3ccccc3N(CCCl)CCCl)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)NC(=O)CC[C@@H]12
InChIKey: KXCNZDVKJAXERF-IQGKDWMTSA-N
Molecular formula: C30H40Cl2N2O3
Average molar mass: 547.6 g/mol
Monoisotopic mass: 546.2415985

Names & identifiers

Preferred name: 3-((2-(Bis(2-chloroethyl)amino)benzoyl)oxy)-, (3beta)-17a-aza-D-homoandrost-5-en-17-one
IUPAC: [(4aS,4bR,8S,10aR,10bS,12aS)-10a,12a-dimethyl-2-oxo-3,4,4a,4b,5,7,8,9,10,10b,11,12-dodecahydro-1H-naphtho[2,1-f]quinolin-8-yl] 2-[bis(2-chloroethyl)amino]benzoate

Names & synonyms

157757-69-23-((2-(Bis(2-chloroethyl)amino)benzoyl)oxy)-, (3beta)-17a-aza-D-homoandrost-5-en-17-one(3-beta)-3-((2-(Bis(2-chloroethyl)amino)benzoyl)oxy)-17a-aza-D-homoandrost-5-en-17-one17a-Aza-D-homoandrost-5-en-17-one, 3-((2-(bis(2-chloroethyl)amino)benzoyl)oxy)-, (3-beta)-DTXSID60935788(4aS,4bR,8S,10aR,10bS,12aS)-2-Hydroxy-10a,12a-dimethyl-3,4,4a,4b,5,7,8,9,10,10a,10b,11,12,12a-tetradecahydronaphtho[2,1-f]quinolin-8-yl 2-[bis(2-chloroethyl)amino]benzoate2-Hydroxy-10a,12a-dimethyl-3,4,4a,4b,5,7,8,9,10,10a,10b,11,12,12a-tetradecahydronaphtho[2,1-f]quinolin-8-yl 2-[bis(2-chloroethyl)amino]benzoate

Database identifiers

CAS: 157757-69-2
PubChem CID: 197356
DTXSID: DTXSID60935788

Properties

Computed structural properties

XLogP: 5.8
Topological polar surface area: 58.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 8
Heavy atoms: 37
Formal charge: 0
Complexity: 890

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Compound notes

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