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36069-45-1

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Basic Information
CAS No.: 36069-45-1
Name: muldamine
Molecular Structure:
Molecular Structure of 36069-45-1 (muldamine)
Formula: C29H47 N O3
Molecular Weight: 457.697
Synonyms: 16,28-Secosolanid-5-ene-3,16-diol,16-acetate, (3b,16a,22a)-; Alkaloid Q; Alkaloid Q, from Veratrumcalifornicum; Muldamine; Teinemine 16-acetate
Density: 1.09g/cm3
Melting Point: 210.5°C
Boiling Point: 553.8°Cat760mmHg
Flash Point: 288.8°C
Safety: Moderately toxic by ingestion. An experimental teratogen. Experimental reproductive effects. When heated to decomposition it emits toxic fumes of NOx.
PSA: 58.56000
LogP: 5.82090
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    Pregn-5-ene-3,16-diol,20-[(2S,5S)-5-methyl-2-piperidinyl]-, 16-acetate, (3b,16a,20S)- (9CI)

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Chemistry

Molecule structure of Muldamine (CAS NO.36069-45-1) :

IUPAC Name: [(3S,8S,9S,10R,13S,14S,16R,17R)-3-hydroxy-10,13-dimethyl-17-[(1R)-1-[(2R,5R)-5-methylpiperidin-2-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate 
Molecular Weight: 457.68838 g/mol
Molecular Formula: C29H47NO3 
Density: 1.09 g/cm3 
Boiling Point: 553.8 °C at 760 mmHg 
Flash Point: 288.8 °C
Index of Refraction: 1.55
Molar Refractivity: 132.65 cm3
Molar Volume: 416.3 cm3
Polarizability: 52.59*10-24 cm3
Surface Tension: 44.1 dyne/cm 
Enthalpy of Vaporization: 95.94 kJ/mol
Vapour Pressure: 1.42E-14 mmHg at 25 °C
XLogP3-AA: 5.7
H-Bond Donor: 2
H-Bond Acceptor: 4
Rotatable Bond Count: 4
Exact Mass: 457.355594
MonoIsotopic Mass: 457.355594
Topological Polar Surface Area: 58.6
Heavy Atom Count: 33
Complexity: 794
Defined Atom StereoCenter Count: 11
Canonical SMILES: CC1CCC(NC1)C(C)C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)O)C)C)OC(=O)C
Isomeric SMILES: C[C@@H]1CC[C@@H](NC1)[C@H](C)[C@H]2[C@@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C)OC(=O)C
InChIKey: ZVYUDNWAHWVPPN-AYUKDRHTSA-N

Toxicity Data With Reference

1.    

orl-ham LDLo:600 mg/kg

     JAFCAU    Journal of Agricultural and Food Chemistry. 26 (1978),561.

Safety Profile

Moderately toxic by ingestion. An experimental teratogen. Experimental reproductive effects. When heated to decomposition it emits toxic fumes of NOx.

Specification

 Muldamine (CAS NO.36069-45-1) is also called Alkaloid Q ; Alkaloid Q, from veratrum californicum ; HSDB 3514 ;
Veratraman-3,11-diol, 12,13-dihydro-, 11-acetate, (3beta,11alpha,12beta,13beta)- . Muldamine (CAS NO.36069-45-1) is a phytosterol alkaloid isolated from Veratrum californicum.  It is the acetate ester of the piperidine steroid teinemine.