Rubratoxin B, dihydro- supplier

Name
1H-Cyclonona[1,2-c:5,6-c']difuran-1,3,6,8(4H)-tetrone,5,9,10,11-tetrahydro-4-hydroxy-5-[(1R)-1-hydroxyheptyl]-10-[(S)-hydroxy[(2S)-tetrahydro-6-oxo-2H-pyran-2-yl]methyl]-,(4R,5S,10S)-rel- (9CI)
EINECS
CAS No. 31924-91-1
Density 1.2609 (rough estimate)
Solubility
Melting Point
Formula C26H32 O11
Boiling Point 523.85°C (rough estimate)
Molecular Weight 520.58
Flash Point
Transport Information
Appearance
Safety A poison by intraperitoneal and possibly other routes. When heated to decomposition it emits acrid smoke and irritating vapors.
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 1,5-Cyclononadiene-1,2,5,6-tetracarboxylic1,2:5,6-dianhydride,3-hydroxy-4-(1-hydroxyheptyl)-8-[hydroxy(tetrahydro-6-oxo-2H-pyran-2-yl)methyl]-(8CI); 1H-Cyclonona[1,2-c:5,6-c']difuran-1,3,6,8(4H)-tetrone, 5,9,10,11-tetrahydro-4-hydroxy-5-(1-hydroxyheptyl)-10-[hydroxy(tetrahydro-6-oxo-2H-pyran-2-yl)methyl]-,[4R*,5S*(R*),10S*[S*(S*)]]-; Dihydrorubratoxin B
PSA 173.73000
LogP 0.92140

Rubratoxin B, dihydro- Chemical Properties

Molecule structure of Rubratoxin B, dihydro- (CAS NO.31924-91-1):

Molecular Weight: 520.52568 g/mol
Molecular Formula: C₂₆H₃₂O₁₁
Density: 1.43 g/cm³
Boiling Point: 805.9 °C at 760 mmHg
Flash Point: 270.4 °C
Index of Refraction: 1.595
Molar Refractivity: 123.45 cm³
Molar Volume: 363.2 cm³
Polarizability: 48.94×10^-24 cm³
Surface Tension: 67.1 dyne/cm
Enthalpy of Vaporization: 133.43 kJ/mol
Vapour Pressure: 4.7E-30 mmHg at 25 °C
XLogP3-AA: 1.9
H-Bond Donor: 3
H-Bond Acceptor: 11
Rotatable Bond Count: 8
Exact Mass: 520.194462
MonoIsotopic Mass: 520.194462
Topological Polar Surface Area: 174
Heavy Atom Count: 37
Complexity: 1050
Defined Atom StereoCenter Count: 3
Undefined Atom StereoCenter Count: 3
Canonical SMILES: CCCCCCC(C1C(C2=C(CC(CC3=C1C(=O)OC3=O)C(C4CCCC(=O)O4)O)C(=O)OC2=O)O)O
Isomeric SMILES: CCCCCC[C@H](C1[C@H](C2=C(CC(CC3=C1C(=O)OC3=O)[C@@H](C4CCCC(=O)O4)O)C(=O)OC2=O)O)O
InChIKey of Rubratoxin B, dihydro- (CAS NO.31924-91-1): SUJOIHZCXUSLLD-ATBOHCRVSA-N

Rubratoxin B, dihydro- Toxicity Data With Reference

1.		ipr-mus LD50:12 mg/kg		BCPCA6 Biochemical Pharmacology. 19 (1970),612.
2.		unr-mus LD50:31 mg/kg		TXAPA9 Toxicology and Applied Pharmacology. 37 (1976),139.

Rubratoxin B, dihydro- Safety Profile

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

Rubratoxin B, dihydro- Specification

Rubratoxin B, dihydro- (CAS NO.31924-91-1) is also named as BRN 1613821 ; Dihydrorubratoxin B ; Hydrogenated rubratoxin .

Product Name

1H-Cyclonona[1,2-c:5,6-c']difuran-1,3,6,8(4H)-tetrone,5,9,10,11-tetrahydro-4-hydroxy-5-[(1R)-1-hydroxyheptyl]-10-[(S)-hydroxy[(2S)-tetrahydro-6-oxo-2H-pyran-2-yl]methyl]-,(4R,5S,10S)-rel- (9CI)

Rubratoxin B, dihydro- Chemical Properties

Rubratoxin B, dihydro- Toxicity Data With Reference

Rubratoxin B, dihydro- Safety Profile

Rubratoxin B, dihydro- Specification

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