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Reserpine Impurity 2

CAT: 1299-RM-R190902-03Size: 50 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-R190902-03Size:50 mg
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CAS Number
131-01-1
Synonyms
Methyl 2-methoxy-3- ((3,4,5-trimethoxybenzoyl) oxy) -1,2,3,4,4a,5,7,8,13,13b,14,14a-dodecahydroindolo[2',3':3,4]pyrido[1,2-b]isoquinoline-1-carboxylate
Molecular Formula
C32H38N2O8
Molecular Weight
578.66
Target Alternative Name
Reserpine
Product Name Synonym
Methyl 2-methoxy-3- ((3,4,5-trimethoxybenzoyl) oxy) -1,2,3,4,4a,5,7,8,13,13b,14,14a-dodecahydroindolo[2',3':3,4]pyrido[1,2-b]isoquinoline-1-carboxylate

Chemical Information

Deserpidine

Deserpidine is a methyl ester, a yohimban alkaloid, a benzoate ester, an organic heteropentacyclic compound and an alkaloid ester. It derives from a hydride of a yohimban.

CAS Number131-01-1
PubChem CID8550
IUPAC Namemethyl (1R,15S,17R,18R,19S,20S)-18-methoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
Molecular FormulaC32H38N2O8
Molecular Weight578.7
XLogP4.1
Topological Polar Surface Area109
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count9
Heavy Atom Count42
Formal Charge0
Complexity953
SMILES
CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O)OC)NC5=CC=CC=C45)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC
InChI
InChI=1S/C32H38N2O8/c1-37-24-12-17(13-25(38-2)29(24)39-3)31(35)42-26-14-18-16-34-11-10-20-19-8-6-7-9-22(19)33-28(20)23(34)15-21(18)27(30(26)40-4)32(36)41-5/h6-9,12-13,18,21,23,26-27,30,33H,10-11,14-16H2,1-5H3/t18-,21+,23-,26-,27+,30+/m1/s1
InChIKey
CVBMAZKKCSYWQR-WCGOZPBSSA-N
Chemical Structure
2D Structure
2D structure of Deserpidine
CAS: 131-01-1
CID: 8550
Formula: C32H38N2O8
MW: 578.7
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight578.7
XLogP34.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count9
Exact Mass578.26281617
Monoisotopic Mass578.26281617
Topological Polar Surface Area109 Ų
Heavy Atom Count42
Formal Charge0
Complexity953
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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