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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: | |
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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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
1. | ivn-rat LD50:28 mg/kg | JPETAB Journal of Pharmacology and Experimental Therapeutics. 138 (1962),78. |
Poison by intravenous route. Experimental reproductive effects. When heated to decomposition it emits toxic fumes of POx and NOx. See also RESERPINE.
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 .