Malouetine

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Basic information

CAS: 10308-44-8
Standard SMILES: C[C@@H](C1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H]([N+](C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C)[N+](C)(C)C.[I-].[I-]
InChIKey: ZKPCQHGEQUQGJK-NJRMFZBNSA-L
Molecular formula: C27H52I2N2
Average molar mass: 658.5 g/mol
Monoisotopic mass: 658.22199

Overview

bis-quaternary steroidal diamine; RN given refers to diiodide(3beta,5alpha,20S)-isomer; structure given in first source

Names & identifiers

Preferred name: Malouetine
IUPAC: [(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-[(1S)-1-(trimethylazaniumyl)ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-trimethylazanium diiodide

Names & synonyms

MalouetineRefChem:15545710308-44-8[(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-[(1S)-1-(trimethylazaniumyl)ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-trimethylazanium;diiodideMalouetin6BQ2F53TRGUNII-6BQ2F53TRGDTXSID90908187Ammonium, 5-alpha-pregnan-3-beta,20-alpha-ylenebis(trimethyl-, diiodidePregnane-3,20-diamminium, N,N,N,N',N',N'-hexamethyl-, diiodide, (3-beta,5-alpha,20S)-Q15633985N~3~,N~3~,N~3~,N~20~,N~20~,N~20~-Hexamethylpregnane-3,20-bis(aminium) diiodide

Show more names

(17xi,20S)-N~3~,N~3~,N~3~,N~20~,N~20~,N~20~-Hexamethyl-5alpha-pregnane-3beta,20-bis(aminium) diiodide

Database identifiers

CAS: 10308-44-8
PubChem CID: 159276
DTXSID: DTXSID90908187

Properties

Computed structural properties

Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 31
Formal charge: 0
Complexity: 613

Related reactions

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Compound notes

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