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Reserpine Impurity 3

CAT: 1299-RM-R190903-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-R190903-02Size:25 mg
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CAS Number
107052-60-8
Synonyms
(1S,2R,3R,4aS,14aS) -2,11-dimethoxy-1- (methoxycarbonyl) -3- ((3,4,5-trimethoxybenzoyl) oxy) -2,3,4,4a,5,7,8,13,14,14a-decahydro-1H-indolo[2',3':3,4]pyrido[1,2-b]isoquinolin-6-ium chloride
Molecular Formula
C33H39N2O9 Cl
Molecular Weight
607.68 35.46
Target Alternative Name
Reserpine
Product Name Synonym
(1S,2R,3R,4aS,14aS) -2,11-dimethoxy-1- (methoxycarbonyl) -3- ((3,4,5-trimethoxybenzoyl) oxy) -2,3,4,4a,5,7,8,13,14,14a-decahydro-1H-indolo[2',3':3,4]pyrido[1,2-b]isoquinolin-6-ium chloride

Chemical Information

3-Dehydro Reserpine Chloride
CAS Number107052-60-8
PubChem CID13471259
IUPAC Namemethyl (15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-11,12,14,15,16,17,18,19,20,21-decahydro-3H-yohimban-13-ium-19-carboxylate chloride
Molecular FormulaC33H39ClN2O9
Molecular Weight643.1
Topological Polar Surface Area118
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count10
Heavy Atom Count45
Formal Charge0
Complexity1070
SMILES
CO[C@H]1[C@@H](C[C@@H]2C[N+]3=C(C[C@@H]2[C@@H]1C(=O)OC)C4=C(CC3)C5=C(N4)C=C(C=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC.[Cl-]
InChI
InChI=1S/C33H38N2O9.ClH/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19;/h7-8,11-12,14,18,22,27-28,31H,9-10,13,15-16H2,1-6H3;1H/t18-,22+,27-,28+,31+;/m1./s1
InChIKey
DALXIXVMMSDZQU-FMJIVAGGSA-N
Chemical Structure
2D Structure
2D structure of 3-Dehydro Reserpine Chloride
CAS: 107052-60-8
CID: 13471259
Formula: C33H39ClN2O9
MW: 643.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight643.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count10
Exact Mass642.2344085
Monoisotopic Mass642.2344085
Topological Polar Surface Area118 Ų
Heavy Atom Count45
Formal Charge0
Complexity1070
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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