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| CAS No.: | 55256-53-6 |
|---|---|
| Name: | AUSTOCYSTINS |
| Molecular Structure: | |
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| Formula: | C22H20 O8 |
| Molecular Weight: | 414.44 |
| Synonyms: | 5H-Furo[3',2':4,5]furo[3,2-b]xanthen-5-one,3a,12a-dihydro-3a,4,6-trihydroxy-9-(3-hydroxy-3-methylbutyl)-, (3aR-cis)-;Austocystin D |
| Density: | 1.2649 (rough estimate) |
| Melting Point: | 115°C |
| Boiling Point: | 453.31°C (rough estimate) |
| Safety: | Poison by ingestion. Mutation data reported. When heated to decomposition it emits acrid smoke and irritating fumes. |
| PSA: | 129.59000 |
| LogP: | 2.51090 |
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- Total:2 Page 1 of 1 1
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Chemistry
Molecule structure of Austocystin D (CAS NO.55256-53-6):
Molecular Weight: 412.3894 g/mol
Molecular Formula: C22H20O8
Density: 1.581 g/cm3
Boiling Point: 726.3 °C at 760 mmHg
Flash Point: 259.9 °C
Index of Refraction: 1.723
Molar Refractivity: 103.38 cm3
Molar Volume: 260.8 cm3
Polarizability: 40.98×10-24 cm3
Surface Tension: 83.9 dyne/cm
Enthalpy of Vaporization: 111.32 kJ/mol
Vapour Pressure: 3.85E-22 mmHg at 25 °C
XLogP3-AA: 2.5
H-Bond Donor: 4
H-Bond Acceptor: 8
Rotatable Bond Count: 3
Tautomer Count: 23
Exact Mass: 412.115818
MonoIsotopic Mass: 412.115818
Topological Polar Surface Area: 126
Heavy Atom Count: 30
Complexity: 737
Defined Atom StereoCenter Count: 2
Canonical SMILES: CC(C)(CCC1=C2C(=C(C=C1)O)C(=O)C3=C(C4=C(C=C3O2)OC5C4(C=CO5)O)O)O
Isomeric SMILES: CC(C)(CCC1=C2C(=C(C=C1)O)C(=O)C3=C(C4=C(C=C3O2)O[C@@H]5[C@]4(C=CO5)O)O)O
InChI: InChI=1S/C22H20O8/c1-21(2,26)6-5-10-3-4-11(23)14-17(24)15-12(29-19(10)14)9-13-16(18(15)25)22(27)7-
8-28-20(22)30-13/h3-4,7-9,20,23,25-27H,5-6H2,1-2H3/t20-,22-/m1/s1
InChIKey: VXTQFTUOAJRUDO-IFMALSPDSA-N
Toxicity Data With Reference
| 1. | mma-sat 500 ng/plate | MUREAV Mutation Research. 58 (1978),193. | ||
| 2. | orl-mus LD50:300 mg/kg | OYYAA2 Oyo Yakuri. Pharmacometrics. 3 (1969),187. |
Safety Profile
Poison by ingestion. Mutation data reported. When heated to decomposition it emits acrid smoke and irritating fumes.
Specification
Austocystin D (CAS NO.55256-53-6) is also named as CCRIS 2008 ; 5H-Furo(3',2':4,5)furo(3,2-b)xanthen-5-one, 3a,12a-dihydro-3a,4,6-trihydroxy-9-(3-hydroxy-3-methylbutyl)-, (3aR,12aR)- . Austocystin D (CAS NO.55256-53-6) is highly toxic. It is flammable. It will produce stimulate smoke when buring. So the storage environment should be ventilate, low-temperature and dry. Keep Austocystin D (CAS NO.55256-53-6) separate from raw materials of food.