(4R,4aS,6S,6aR,11bS)-6-Carboxy-3-(cyclopropylmethyl)-1,2,3,4,4a,5,6,6a-octahydro-4a,6,8-trihydroxy-3-methyl-4,11-methanobenzofuro[3',2':2,3]cyclopenta[1,2-c]pyridinium, Inner Salt
Product Code
TRC-C176953
Product Format
Neat
Molecular Formula
C21H25NO6
Molecular Weight
387.43
Product Categories
Product Type
ImpurityAlternate CAS Number
Purity
>95% (HPLC)
Documentation
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Product Information
Chemical Data
Analyte Name
(4R,4aS,6S,6aR,11bS)-6-Carboxy-3-(cyclopropylmethyl)-1,2,3,4,4a,5,6,6a-octahydro-4a,6,8-trihydroxy-3-methyl-4,11-methanobenzofuro[3',2':2,3]cyclopenta[1,2-c]pyridinium, Inner Salt
Molecular Formula
C21H25NO6
Molecular Weight
387.43
Accurate Mass
387.1682
SMILES
O[C@@]([C@H]([N@@+]1(C)CC2CC2)C3)(C4)[C@@]5(CC1)C6=C3C=CC(O)=C6O[C@H]5[C@@]4(C([O-])=O)O
InChI
InChI=1S/C21H25NO6/c1-22(9-11-2-3-11)7-6-19-15-12-4-5-13(23)16(15)28-17(19)20(26,18(24)25)10-21(19,27)14(22)8-12/h4-5,11,14,17,26-27H,2-3,6-10H2,1H3,(H-,23,24,25)/t14-,17-,19+,20+,21-,22-/m1/s1
IUPAC
(3R,4R,4aS,6S,6aR,11bS)-3-(cyclopropylmethyl)-4a,6,8-trihydroxy-3-methyl-1,2,3,4,4a,5,6,6a-octahydro-4,11-methanobenzofuro[3',2':2,3]cyclopenta[1,2-c]pyridin-3-ium-6-carboxylate
Alternate CAS Number
21005411-59-5 (Cation)
Product Data
Storage Temperature
-20°C
Shipping Temperature
Room Temperature
Country of Origin
CANADA
Product Type
Impurity
Product Format
Neat
Purity
>95% (HPLC)