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30460-36-7

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Basic Information
CAS No.: 30460-36-7
Name: GRAYANOTOXIN
Molecular Structure:
Molecular Structure of 30460-36-7 (GRAYANOTOXIN)
Formula: C20H32 O5
Molecular Weight: 352.52
Synonyms: 7,9a-Methano-9aH-cyclopenta[b]heptalene,grayanotox-15-ene-3,5,6,10,14-pentol deriv.; Grayanotoxin VI
Density: 1.31g/cm3
Boiling Point: 523.9°Cat760mmHg
Flash Point: 238.4°C
Hazard Symbols: A poison.
Safety: A poison by intraperitoneal route. When heated to decomposition it emits acrid smoke and irritating vapors.
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Chemistry

Product Name: Grayanotoxin VI 
CAS Registry Number: 30460-36-7 
Synonyms: Grayanotox-15-ene-3,5,6,10,14-pentol, (3-beta,6-beta,14R)- ; Grayanotoxin VI ; 7,9a-Methano-9aH-cyclopenta(b)heptalene-2,4,11,11a-beta,12(1H)-pentol, 2a,3,3a-alpha,4,4a-beta,5,6,7-beta,10,11a-decahydro-1,1,4-beta,8-tetramethyl- 
Molecular Weight: 352.46508 [g/mol]
Molecular Formula: C20H32O5
XLogP3-AA: 0.3
H-Bond Donor: 5
H-Bond Acceptor: 5 
Surface Tension: 63.2 dyne/cm
Density: 1.31 g/cm3
Flash Point: 238.4 °C
Enthalpy of Vaporization: 91.78 kJ/mol
Boiling Point: 523.9 °C at 760 mmHg
Vapour Pressure: 3.64E-13 mmHg at 25°C
Following is the molecular structure of Grayanotoxin VI (CAS NO.30460-36-7 ) is:

Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 830ug/kg (0.83mg/kg)   Toxicology and Applied Pharmacology. Vol. 35, Pg. 303, 1976.

Safety Profile

A poison by intraperitoneal route. When heated to decomposition it emits acrid smoke and irritating vapors. 
RIDADR: 3172
HazardClass: 6.1(a)
PackingGroup: I

Specification

Descriptors computed from structure, you can know some information about Grayanotoxin VI (CAS NO.30460-36-7 ) :
Canonical SMILES: CC1=CC23CC(C4(C(CC(C4(C)C)O)C(C2CCC1C3O)(C)O)O)O
Isomeric SMILES: CC1=CC23C[C@H]([C@]4([C@@H](C[C@@H](C4(C)C)O)[C@]([C@@H]2CCC1[C@@H]3O)(C)O)O)O
InChI: InChI=1S/C20H32O5/c1-10-8-19-9-15(22)20(25)13(7-14(21)17(20,2)3)18(4,24)12(19)6-5-11(10)16(19,23/h8,11-16,21-25H,5-7,9H2,1-4H3/t11?,12-,13-,14-,15+,16-,18+,19?,20-/m0/s1
InChIKey: QFHZVMRENQIMQT-PUVSMECCSA-N