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Reserpine-D9

CAT: 1299-RM-R190904-03Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-R190904-03Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
84759-11-5
Synonyms
Methyl (1S,2R,3R,4aS,13bR,14aS) -2,11-dimethoxy-3- ((3,4,5-tris (methoxy-d3) benzoyl) 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
C33H31D9N2O9
Molecular Weight
617.74
Target Alternative Name
Reserpine

Chemical Information

Reserpine-d9
CAS Number84759-11-5
PubChem CID71751998
IUPAC Namemethyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-[3,4,5-tris(trideuteriomethoxy)benzoyl]oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
Molecular FormulaC33H40N2O9
Molecular Weight617.7
XLogP4
Topological Polar Surface Area118
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count10
Heavy Atom Count44
Formal Charge0
Complexity1000
SMILES
[2H]C([2H])([2H])OC1=CC(=CC(=C1OC([2H])([2H])[2H])OC([2H])([2H])[2H])C(=O)O[C@@H]2C[C@@H]3CN4CCC5=C([C@H]4C[C@@H]3[C@@H]([C@H]2OC)C(=O)OC)NC6=C5C=CC(=C6)OC
InChI
InChI=1S/C33H40N2O9/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/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1/i2D3,3D3,4D3
InChIKey
QEVHRUUCFGRFIF-QXCASUSISA-N
Chemical Structure
2D Structure
2D structure of Reserpine-d9
CAS: 84759-11-5
CID: 71751998
Formula: C33H40N2O9
MW: 617.7
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight617.7
XLogP34
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count10
Exact Mass617.32987157
Monoisotopic Mass617.32987157
Topological Polar Surface Area118 Ų
Heavy Atom Count44
Formal Charge0
Complexity1000
Isotope Atom Count9
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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