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Basic Information
CAS No.: 5008-52-6
Name: NAPELLINE
Article Data: 8
Molecular Structure:
Molecular Structure of 5008-52-6 (NAPELLINE)
Formula: C22H33NO3
Molecular Weight: 359.509
Synonyms: 7,20-Cycloveatchane-1,12,15-triol, 21-ethyl-4-methyl-16-methylene-, (1α,12α,15β)-;NAPELLINE;21-Aethyl-4-methyl-16-methylen-7,20-cyclo-veatchan-1α,12α,15β-triol;21-ethyl-4-methyl-16-methylene-7,20-cyclo-veatchane-1α,12α,15β-triol;LUCICULINE;(1α,12α,15β)-21-ethyl-4-methyl-16-methylene-7,20-cycloveatchane-1,12,15-triol;
Density: 1.29g/cm3
Melting Point: 149°C
Boiling Point: 537.8°Cat760mmHg
Flash Point: 284.2°C
Hazard Symbols: A poison.
Safety: A poison by intravenous route. When heated to decomposition it emits toxic vapors of NOx.
PSA: 63.93000
LogP: 1.72970
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Chemistry

Molecule structure of Luciculine (CAS NO.5008-52-6) :

Molecular Weight: 359.50232 g/mol
Molecular Formula: C22H33NO3 
Density: 1.29 g/cm3 
Boiling Point: 537.8 °C at 760 mmHg 
Flash Point: 284.2 °C
Index of Refraction: 1.637
Molar Refractivity: 99.53 cm3
Molar Volume: 276.9 cm3
Polarizability: 39.45×10-24 cm3
Surface Tension: 59.6 dyne/cm 
Enthalpy of Vaporization: 93.7 kJ/mol
Vapour Pressure: 8.26E-14 mmHg at 25 °C
XLogP3-AA: 1.2
H-Bond Donor: 3
H-Bond Acceptor: 4
Rotatable Bond Count: 1
Exact Mass: 359.246044
MonoIsotopic Mass: 359.246044
Topological Polar Surface Area: 63.9
Heavy Atom Count: 26 
Complexity: 695 
Defined Atom StereoCenter Count: 10
Undefined Atom StereoCenter Count: 1 
Canonical SMILES: CCN1CC2(CCC(C34C2CC(C31)C56C4CC(C(C5)C(=C)C6O)O)O)C
Isomeric SMILES: CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H](C31)[C@]56[C@H]4C[C@@H]([C@@H](C5)C(=C)[C@H]6O)O)O)C
InChI: InChI=1S/C22H33NO3/c1-4-23-10-20(3)6-5-17(25)22-15(20)7-13(18(22)23)21-
9-12(11(2)19(21)26)14(24)8-16(21)22/h12-19,24-26H,2,4-10H2,1,3H3/t12-,13-,14-,15+,16+,17-,18?,19+,20-,21-,22-/m0/s1
InChIKey of Luciculine (CAS NO.5008-52-6) : AZAZKLKDEOMJBJ-BOPAMEKVSA-N

Toxicity Data With Reference

1.    

ivn-mus LD50:88 mg/kg

     JOETD7    Journal of Ethnopharmacology. 4 (1981),247.

Safety Profile

A poison by intravenous route. When heated to decomposition it emits toxic vapors of NOx.

Specification

 Luciculine (CAS NO.5008-52-6) is also called 4-21-00-02584 (Beilstein Handbook Reference) ; BRN 0041883 ; Napelline ; 7,20-Cycloveatchane-1,12,15-triol, 21-ethyl-4-methyl-16-methylene-, (1-alpha,12-alpha, 15-beta)- .