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4678-44-8

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Basic Information
CAS No.: 4678-44-8
Name: grayanotoxin II
Article Data: 5
Molecular Structure:
Molecular Structure of 4678-44-8 (grayanotoxin II)
Formula: C20H32O5
Molecular Weight: 352.52
Synonyms: 7-(prop-2-in-1-yloxy)-1-benzopyran-2-one;Andromedenol;(7-coumaryloxy)methylacetylene;(3aR)-2c.8t.11c.11ac.12anti-Pentahydroxy-1.1.8c-trimethyl-4-methylen-(3arH.4acH)-tetradecahydro-7t.9at-methano-cyclopenta[b]heptalen;Grayanatoxin-II;7-Propargyloxy-cumarin [German];2H-1-Benzopyran-2-one,7-(2-propynyloxy);(7-propargyloxy)coumarin;7-(prop-2-yn-1-yloxy)-2H-chromen-2-one;Grayanotoxin-II;(7R)-1,1,8-Trimethyl-4-methylen-(3ac,4at)-dodecahydro-7r,9ac-methano-cyclopenta[b]heptalen-2t,8c,11t,11at,12anti-pentaol;7-(2-Propynyloxy)-2H-1-benzopyran-2-one;(7R)-1,1,8-trimethyl-4-methylene-(3ac,4at)-dodecahydro-7r,9ac-methano-cyclopenta[b]heptalene-2t,8c,11t,11at,12anti-pentaol;7-Propargyloxy-cumarin;
Density: 1.3g/cm3
Melting Point: 199-200°
Boiling Point: 522.9°Cat760mmHg
Flash Point: 237.9°C
Hazard Symbols: A poison.
Safety: A poison by intraperitoneal route. When heated to decomposition it emits acrid smoke and irritating vapors.
PSA: 101.15000
LogP: 0.97350
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Chemistry

Product Name: Grayanotoxin II 
CAS Registry Number: 4678-44-8 
Synonyms: Deacetylanhydroandromedotoxin ; G-II ; Grayanotox-10(20)-ene-3,5,6,14,16-pentol, (3-beta,6-beta,14R)- ; Grayanotoxin II ; delta(sup 10 (18))-Andromedenol ; (3beta,6beta,14R)-Grayanotox-10(20)-ene-3,5,6,14,16-pentol ; 7,9a-Methano-9aH-cyclopenta(b)heptalene-2,8,11,11a,12(1H)-pentol, dodecahydro-1,1,8-trimethyl-4-methylene-, (2S,3as,4as,7R,8R,9as,11R,11aR,12R)- 
Molecular Weight: 352.46508 [g/mol]
Molecular Formula: C20H32O5
XLogP3-AA: 0.3
H-Bond Donor: 5
H-Bond Acceptor: 5
Surface Tension: 61.9 dyne/cm
Density: 1.3 g/cm3
Flash Point: 237.9 °C
Enthalpy of Vaporization: 91.64 kJ/mol
Boiling Point: 522.9 °C at 760 mmHg
Vapour Pressure: 4.07E-13 mmHg at 25°C 
Following is the molecular structure of Grayanotoxin II (CAS NO.4678-44-8) is:

Toxicity Data With Reference

1.    

ipr-mus LD50:10 mg/kg

     CPBTAL    Chemical and Pharmaceutical Bulletin. 22 (1974),884.

Safety Profile

A poison by intraperitoneal route. When heated to decomposition it emits acrid smoke and irritating vapors.

Specification

Descriptors computed from structure, you can know some information about Grayanotoxin II (CAS NO.4678-44-8) :
Canonical SMILES: CC1(C(CC2C1(C(CC34CC(C(C3O)CCC4C2=C)(C)O)O)O)O)C
Isomeric SMILES: C[C@]1(C[C@@]23C[C@H]([C@]4([C@@H](C[C@@H](C4(C)C)O)C(=C)[C@@H]2CC[C@@H]1C3O)O)O)O
InChI: InChI=1S/C20H32O5/c1-10-11-5-6-12-16(23)19(11,9-18(12,4)24)8-15(22)20(25)13(10)7-14(21)17(20,2)3/h11-16,21-25H,1,5-9H2,2-4H3/t11-,12+,13-,14-,15+,16?,18+,19-,20-/m0/s1
InChIKey: KEOQZUCOGXIEQR-BBLSUVPKSA-N