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Basic Information
CAS No.: 124-97-0
Name: PROTOVERATRINE B
Molecular Structure:
Molecular Structure of 124-97-0 (PROTOVERATRINE B)
Formula: C41H63 N O15
Molecular Weight: 810.05
Synonyms: Cevane-3,4,6,7,14,15,16,20-octol,4,9-epoxy-, 6,7-diacetate 3-(2,3-dihydroxy-2-methylbutanoate)15-(2-methylbutanoate), [3b(2R,3R),4a,6a,7a,15a(R),16b]-; Cevane-3b,4b,6a,7a,14,15a,16b,20-octol, 4,9-epoxy-, 6,7-diacetate3-[threo-(+)-2,3-dihydroxy-2-methylbutyrate] 15-[(-)-(2R)-methylbutyrate](8CI); Protoveratrine B (6CI,7CI); NSC 7527; Neoprotoveratrin;Neoprotoveratrine; Veratetrin; Veratetrine
Density: 1.39g/cm3
Melting Point: 268-270°C
Boiling Point: 847.9°Cat760mmHg
Flash Point: 466.6°C
Safety: A deadly poison by subcutaneous and intravenous routes. When heated to decomposition it emits toxic fumes of NOx.
PSA: 239.05000
LogP: 0.51590
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Chemistry

Molecule structure of Neoprotoveratrine (CAS NO.124-97-0) :

Molecular Weight: 809.93662 g/mol
Molecular Formula: C41H63NO15
Density: 1.39 g/cm3
Melting Point: 268-270 °C
Boiling Point: 847.9 °C at 760 mmHg
Flash Point: 466.6 °C  
Storage temp.: 2-8 °C
Molar Volume: 581.1 cm3
Polarizability: 79.12×10-24 cm3
Surface Tension: 67.5 dyne/cm 
Enthalpy of Vaporization: 140.1 kJ/mol
Vapour Pressure: 1.94E-33 mmHg at 25 °C
XLogP3-AA: 1
H-Bond Donor: 6
H-Bond Acceptor: 16
Rotatable Bond Count: 12
Exact Mass: 809.41977
MonoIsotopic Mass: 809.41977
Topological Polar Surface Area: 239
Heavy Atom Count: 57
Complexity: 1660
Defined Atom StereoCenter Count: 20
Canonical SMILES: CCC(C)C(=O)OC1C(C2C(CN3CC(CCC3C2(C)O)C)C4C1(C5C(C(C6C7(C5(C4)OC6(C(CC7)
OC(=O)C(C)(C(C)O)O)O)C)OC(=O)C)OC(=O)C)O)O
Isomeric SMILES: CC[C@@H](C)C(=O)O[C@H]1[C@@H]([C@H]2[C@@H](CN3C[C@H](CC[C@H]3[C@@]2(C)O)C)[C@H]4[C@@]1([C@@H]5[C@@H]([C@@H]([C@H]6[C@]7([C@]5(C4)O[C@@]6([C@H](CC7)OC(=O)[C@](C)([C@@H](C)O)O)O)C)OC(=O)C)OC(=O)C)O)O
InChI: InChI=1S/C41H63NO15/c1-10-19(3)34(47)56-33-28(46)27-23(17-42-16-18(2)11-12-25(42)38(27,9)50)24-15-39-32(40(24,33)51)30(54-22(6)45)29(53-21(5)44)31-36(39,7)14-13-26(41(31,52)57-39)55-35(48)37(8,49)20(4)43/h18-20,23-33,43,46,49-52H,10-17H2,1-9H3/t18-,19+,20+,23-,24-,25-,26-,27+,28+,29-,30+,31-,32+,33-,36-,37-,
38+,39+,40-,41+/m0/s1
InChIKey: BFLXOMFFVWQPAZ-WLZWUCNJSA-N
EINECS: 204-719-2
Product Categories of Neoprotoveratrine (CAS NO.124-97-0) : Miscellaneous Natural Products

Toxicity Data With Reference

dog LDLo intravenous 2025ug/kg (2.025mg/kg) CARDIAC: ARRHYTHMIAS (INCLUDING CHANGES IN CONDUCTION) Journal of Pharmacology and Experimental Therapeutics. Vol. 120, Pg. 412, 1957.
 
mouse LD50 intravenous 65ug/kg (0.065mg/kg)   Annales Pharmaceutiques Francaises. Vol. 14, Pg. 783, 1956.
 
mouse LD50 subcutaneous 210ug/kg (0.21mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

LUNGS, THORAX, OR RESPIRATION: CYANOSIS

GASTROINTESTINAL: NAUSEA OR VOMITING		 Journal of Pharmacology and Experimental Therapeutics. Vol. 113, Pg. 89, 1955.
 
rabbit LD50 intravenous 40ug/kg (0.04mg/kg)   Annales Pharmaceutiques Francaises. Vol. 14, Pg. 783, 1956.
 
rabbit LD50 subcutaneous 170ug/kg (0.17mg/kg)   Annales Pharmaceutiques Francaises. Vol. 14, Pg. 783, 1956.
 
rat LD50 subcutaneous 920ug/kg (0.92mg/kg)   Annales Pharmaceutiques Francaises. Vol. 14, Pg. 783, 1956.
 

Safety Profile

A deadly poison by subcutaneous and intravenous routes. When heated to decomposition it emits toxic fumes of NOx.
Safety Statements: 22-24/25
S22: Do not breathe dust
S24/25: Avoid contact with skin and eyes
RIDADR: 1544
WGK Germany: 3
RTECS: FL5750000
HazardClass: 6.1(a)
PackingGroup: II

Specification

 Neoprotoveratrine (CAS NO.124-97-0) is also called Protoveratrine B ; 4-Beta,6-alpha,7-alpha,14,15-alpha-16-beta,20-octol,4,9-epoxy-cevane-3-bet ; 6,7-Diacetate3-(threo-(+)-2,3-dihydroxy-2-methylbutyrate)15-((-)-2-methylbut ; [3-Beta(2R,3R),4-alpha,6-alpha,7-alpha,15-alpha(R),16-beta]-4,9-epoxycevane-3,4,6,7,14,15,16,20-octol 6,7-diacetate 3-(2,3-dihydroxy-2-methylbutyrate) 15-(2-methylbutyrate) .