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Reserpine Impurity 3

CAT: 1299-RM-R190903-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-R190903-01Size:10 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
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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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