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

HCID 197355

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Basic information

CAS: 157757-68-1
Standard SMILES: C[C@]12CC[C@H](OC(=O)c3ccc(N(CCCl)CCCl)cc3)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)NC(=O)CC[C@@H]12
InChIKey: VDHCKJMFVSJWLQ-JNQHNEDKSA-N
Molecular formula: C30H42Cl2N2O3
Average molar mass: 549.6 g/mol
Monoisotopic mass: 548.2572486

Names & identifiers

Preferred name: 3-((3-(Bis(2-chloroethyl)amino)benzoyl)oxy)-, (3beta,5alpha)-17a-aza-D-homoandrostan-17-one
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-[bis(2-chloroethyl)amino]benzoate

Names & synonyms

157757-68-13-((3-(Bis(2-chloroethyl)amino)benzoyl)oxy)-, (3beta,5alpha)-17a-aza-D-homoandrostan-17-one17a-Aza-D-homoandrostan-17-one, 3-((4-(bis(2-chloroethyl)amino)benzoyl)oxy)-, (3-beta,5-alpha)-DTXSID00935787(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-[bis(2-chloroethyl)amino]benzoate2-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-[bis(2-chloroethyl)amino]benzoate

Database identifiers

CAS: 157757-68-1
PubChem CID: 197355
DTXSID: DTXSID00935787
Nikkaji: J646.129H

Properties

Computed structural properties

XLogP: 6.6
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: 828

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