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38302-26-0

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Basic Information
CAS No.: 38302-26-0
Name: (2S,10aα,11aα,12R)-Tetradecahydro-3,3,7-trimethyl-11-methylene-5aβ,8β-methano-5aH-cyclohepta[b]naphthalene-2α,4α,4aβ,7β,12-pentol
Molecular Structure:
Molecular Structure of 38302-26-0 ((2S,10aα,11aα,12R)-Tetradecahydro-3,3,7-trimethyl-11-methylene-5aβ,8β-methano-5aH-cyclohepta[b]naphthalene-2α,4α,4aβ,7β,12-pentol)
Formula: C20H32O5
Molecular Weight: 352.52
Density: 1.3g/cm3
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

Molecule structure of Leucothol B (CAS NO.38302-26-0) :

Molecular Weight: 352.46508 g/mol
Molecular Formula: C20H32O5 
Density: 1.3 g/cm3 
Boiling Point: 522.9 °C at 760 mmHg 
Flash Point: 237.9 °C
Index of Refraction: 1.61
Molar Refractivity: 93.59 cm3
Molar Volume: 269.6 cm3
Polarizability: 37.1×10-24 cm3
Surface Tension: 61.9 dyne/cm 
Enthalpy of Vaporization: 91.64 kJ/mol
Vapour Pressure: 4.07E-13 mmHg at 25 °C
XLogP3-AA: 0.3
H-Bond Donor: 5
H-Bond Acceptor: 5
Exact Mass: 352.224974
MonoIsotopic Mass: 352.224974
Topological Polar Surface Area: 101
Heavy Atom Count: 25
Complexity: 617
Undefined Atom StereoCenter Count: 9 
Canonical SMILES: CC1(C(CC2C(=C)C3CCC4C(C3(CC4(C)O)CC2(C1O)O)O)O)C
InChI: InChI=1S/C20H32O5/c1-10-11-5-6-12-15(22)19(11,8-18(12,4)24)9-20(25)13(10)7-14(21)17(2,3)16(20)23/h11-16,21-25H,1,5-9H2,2-4H3
InChIKey Leucothol B (CAS NO.38302-26-0) : LBZHIHYQQXRTHW-UHFFFAOYSA-N

Toxicity Data With Reference

1.    

ipr-mus LD50:>100 mg/kg

     TXAPA9    Toxicology and Applied Pharmacology. 35 (1976),303.

Safety Profile

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

Specification

 Leucothol B (CAS NO.38302-26-0) is also called 5a,8-Methano-5aH-cyclohepta(b)naphthalene-2,4,4a,7,12(5H)-pentol, dodecahydro-3,3,7-trimethyl-11-methylene-, (2S-(2-alpha,4-alpha,4a-beta,5a-beta,7-beta,8-beta,10a-alpha,11a-alpha,12S*))- .