Products Categories
| CAS No.: | 31924-91-1 |
|---|---|
| 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) |
| Molecular Structure: | |
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|
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| Formula: | C26H32 O11 |
| Molecular Weight: | 520.58 |
| 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 |
| Density: | 1.2609 (rough estimate) |
| Boiling Point: | 523.85°C (rough estimate) |
| Safety: | A poison by intraperitoneal and possibly other routes. When heated to decomposition it emits acrid smoke and irritating vapors. |
| PSA: | 173.73000 |
| LogP: | 0.92140 |
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Chemistry
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
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. |
Safety Profile
A poison by intraperitoneal and possibly other routes. When heated to decomposition it emits acrid smoke and irritating vapors.
Specification
Rubratoxin B, dihydro- (CAS NO.31924-91-1) is also named as BRN 1613821 ; Dihydrorubratoxin B ; Hydrogenated rubratoxin .