CAS 620-61-1 | (S);-endo-8-Methyl-8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate sulfate(2:1); | CAS Number 620-61-1

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620-61-1 | (S);-endo-8-Methyl-8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate sulfate(2:1);

CAS No: 620-61-1 Catalog No: AG003QZ9 MDL No:MFCD00078244

Product Description

Catalog Number:

AG003QZ9

Chemical Name:

(S);-endo-8-Methyl-8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate sulfate(2:1);

CAS Number:

620-61-1

Molecular Formula:

C34H48N2O10S

Molecular Weight:

676.8173

MDL Number:

MFCD00078244

IUPAC Name:

[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate;sulfuric acid

InChI:

InChI=1S/2C17H23NO3.H2O4S/c2*1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12;1-5(2,3)4/h2*2-6,13-16,19H,7-11H2,1H3;(H2,1,2,3,4)/t2*13-,14+,15?,16-;/m11./s1

InChI Key:

HOBWAPHTEJGALG-LFQBMQRVSA-N

SMILES:

OS(=O)(=O)O.OC[C@H](c1ccccc1)C(=O)O[C@@H]1C[C@@H]2CC[C@H](C1)N2C.OC[C@H](c1ccccc1)C(=O)O[C@@H]1C[C@@H]2CC[C@H](C1)N2C

EC Number:

210-644-6

UNII:

OB570Z127K

Properties

Complexity:

434

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

676.303g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

676.822g/mol

Monoisotopic Mass:

676.303g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

183A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

Literature

Title	Journal
Optimization of the culture medium composition to improve the production of hyoscyamine in elicited Datura stramonium L. hairy roots using the Response Surface Methodology (RSM).	International journal of molecular sciences 20100101