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1263-94-1

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Basic Information
CAS No.: 1263-94-1
Name: methyl (3beta,16beta,17alpha,18beta,20alpha)-11,17-dimethoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]yohimban-16-carboxylate phosphate (1:1)
Molecular Structure:
Molecular Structure of 1263-94-1 (methyl (3beta,16beta,17alpha,18beta,20alpha)-11,17-dimethoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]yohimban-16-carboxylate phosphate (1:1))
Formula: C33H40N2O9•7H3O4P
Molecular Weight: 1294.75
Density: g/cm3
Boiling Point: 700.1°Cat760mmHg
Flash Point: 377.2°C
Safety: Poison by intravenous route. Experimental reproductive effects. When heated to decomposition it emits toxic fumes of POx and NOx. See also RESERPINE.
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Chemistry

Molecule structure of Reserpine phosphate (CAS NO.1263-94-1) :

Molecular Weight: 706.673881 g/mol
Molecular Formula: C33H43N2O13P 
Boiling Point: 700.1 °C at 760 mmHg
Flash Point: 377.2 °C
Enthalpy of Vaporization: 102.48 kJ/mol
Vapour Pressure: 1.91E-19 mmHg at 25 °C
H-Bond Donor: 4
H-Bond Acceptor: 14
Rotatable Bond Count: 10
Exact Mass: 706.250276
MonoIsotopic Mass: 706.250276
Topological Polar Surface Area: 196
Heavy Atom Count: 49
Complexity: 1050
Defined Atom StereoCenter Count: 6 
Canonical SMILES: COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC.OP(=O)(O)O
Isomeric SMILES: CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC.OP(=O)(O)O
InChI: InChI=1S/C33H40N2O9.H3O4P/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;1-5(2,3)4/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3;(H3,1,2,3,4)/t18-,22+,24-,27-,28+,31+;/m1./s1
InChIKey of Reserpine phosphate (CAS NO.1263-94-1) : DDFUAKBZKZESMV-BQTSRIDJSA-N

Toxicity Data With Reference

1.    

ivn-rat LD50:28 mg/kg

     JPETAB    Journal of Pharmacology and Experimental Therapeutics. 138 (1962),78.

Safety Profile

Poison by intravenous route. Experimental reproductive effects. When heated to decomposition it emits toxic fumes of POx and NOx. See also RESERPINE.

Specification

 Reserpine phosphate (CAS NO.1263-94-1) is also called 3-beta,20-alpha-Yohimban-16-beta-carboxylic acid, 18-beta-
hydroxy-11,17-alpha-dimethoxy-, methyl ester, 3,4,5-trimethoxybenzoate (ester), phosphate .