3-((3-(Bis(2-chloroethyl)amino)-4-methylbenzoyl)oxy)-, (3-beta,5alpha)-17A-aza-D-homoandrostan-17-one

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Basic information

CAS: 157757-78-3
Standard SMILES: Cc1ccc(C(=O)O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)NC(=O)CC[C@@H]43)C2)cc1N(CCCl)CCCl
InChIKey: RKASEBCBLCHRIX-RQCVVRMBSA-N
Molecular formula: C31H44Cl2N2O3
Average molar mass: 563.6 g/mol
Monoisotopic mass: 562.2728987

Names & identifiers

Preferred name: 3-((3-(Bis(2-chloroethyl)amino)-4-methylbenzoyl)oxy)-, (3-beta,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] 3-[bis(2-chloroethyl)amino]-4-methylbenzoate

Names & synonyms

157757-78-33-((3-(Bis(2-chloroethyl)amino)-4-methylbenzoyl)oxy)-, (3-beta,5alpha)-17A-aza-D-homoandrostan-17-one17a-Aza-D-homoandrostan-17-one, 3-((3-(bis(2-chloroethyl)amino)-4-methylbenzoyl)oxy)-, (3-beta,5-alpha)-DTXSID50935792(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 3-[bis(2-chloroethyl)amino]-4-methylbenzoate2-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 3-[bis(2-chloroethyl)amino]-4-methylbenzoate

Database identifiers

CAS: 157757-78-3
PubChem CID: 197360
DTXSID: DTXSID50935792
Nikkaji: J646.134D

Properties

Computed structural properties

XLogP: 7
Topological polar surface area: 58.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 8
Heavy atoms: 38
Formal charge: 0
Complexity: 866

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Compound notes

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