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Cynaustraline hydrochloride,LS-46248,Butanoic acid, 2,3-dihydroxy-2-(1

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摘 要:Cynaustraline hydrochloride,LS-46248,Butanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, (hexahydro-1H-pyrrolizin-1-yl)methyl ester, hydrochloride, (1R-(1-alpha(2S*,3S*),7a-beta))-,BUTANOIC ACID, 2,3-DIHYDROXY-2-(1-METHYLETHYL)-, (HEXAHYDRO-1H-PYRROLIZI
[Synonyms]
Cynaustraline hydrochloride
LS-46248
Butanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, (hexahydro-1H-pyrrolizin-1-yl)methyl ester, hydrochloride, (1R-(1-alpha(2S*,3S*),7a-beta))-
BUTANOIC ACID, 2,3-DIHYDROXY-2-(1-METHYLETHYL)-, (HEXAHYDRO-1H-PYRROLIZIN-1-YL)M
40158-94-9

[Structure]
Cynaustraline hydrochloride,LS-46248,Butanoic acid, 2,3-dihydroxy-2-(1

[ Properties Computed from Structure]
Molecular Weight321.84012 [g/mol]
Molecular FormulaC15H28ClNO4
H-Bond Donor3
H-Bond Acceptor5
Rotatable Bond Count6
Exact Mass321.170686
MonoIsotopic Mass321.170686
Topological Polar Surface Area71.2
Heavy Atom Count21
Formal Charge0
Complexity360
Isotope Atom Count0
Defined Atom StereoCenter Count3
Undefined Atom StereoCenter Count1
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count2

[ Descriptors Computed from Structure]
IUPAC Name: [(1S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl
(2R)-2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate chloride
Canonical SMILES: CC(C)C(C(C)O)(C(=O)OCC1CC[NH+]2C1CCC2)O.[Cl-]
Isomeric SMILES: CC(C)[C@@]([C@H](C)O)(C(=O)OC[C@H]1CC[NH+]2C1CCC2)O.[Cl-]
InChI: InChI=1/C15H27NO4.ClH/c1-10(2)15(19,
11(3)17)14(18)20-9-12-6-8-16-7-4-5-13(12)16;/h10-13,17,19H,4-9H2,
1-3H3;1H/t11-,12+,13u,15+;/m0./s1/fC15H28NO4.Cl/h16H;1h/q+1;-1

 
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