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25047-48-7

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Basic Information
CAS No.: 25047-48-7
Name: Cleistanthin
Article Data: 2
Molecular Structure:
Molecular Structure of 25047-48-7 (Cleistanthin)
Formula: C28H28 O11
Molecular Weight: 540.524
Synonyms: Cleistanthin(8CI); Cleistanthin A
Density: 1.46g/cm3
Melting Point: 135.5°C
Boiling Point: 783.4°Cat760mmHg
Flash Point: 262.8°C
Safety: Poison by ingestion, intravenous and intraperitoneal routes. When heated to decomposition it emits acrid smoke and fumes.
PSA: 120.37000
LogP: 3.04910
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Chemistry

IUPAC Name: 4-(1,3-benzodioxol-5-yl)-9-(3-hydroxy-4,5-dimethoxyoxan-2-yl)oxy-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one 
Molecular Formula: C28H28O11
Molecular Weight: 540.51532g/mol
XLogP3-AA: 3
H-Bond Donor: 1
H-Bond Acceptor: 11
Rotatable Bond Count: 7
Exact Mass: 540.163162
MonoIsotopic Mass: 540.163162
Topological Polar Surface Area: 120
Heavy Atom Count: 39
Formal Charge: 0
Complexity: 857 
Index of Refraction: 1.654
Molar Refractivity: 135.64 cm3
Molar Volume: 369.8 cm3
Polarizability: 53.77×10-24cm3
Surface Tension: 67.3 dyne/cm
Density: 1.46 g/cm3
Flash Point: 262.8 °C
Enthalpy of Vaporization: 119.55 kJ/mol
Boiling Point: 783.4 °C at 760 mmHg
Vapour Pressure: 7.58E-26 mmHg at 25°C
Canonical SMILES: COC1COC(C(C1OC)O)OC2=C3COC(=O)C3=C(C4=CC(=C(C=C42)OC)OC)C5=CC6=C(C=C5)OCO6
InChI: InChI=1S/C28H28O11/c1-31-18-8-14-15(9-19(18)32-2)25(39-28-24(29)26(34-4)21(33-3)11-36-28)16-10-35-27(30)23(16)22(14)13-5-6-17-20(7-13)38-12-37-17/h5-9,21,24,26,28-29H,10-12H2,1-4H3
InChIKey: FCOQWUOWHWHTJP-UHFFFAOYSA-N
Structure of Cleistanthin A (CAS NO.25047-48-7):

Toxicity Data With Reference

1.    

orl-rat LD50:12,500 µg/kg

     PHMGBN    Pharmacology: International Journal of Experimental and Clinical Pharmacology. 4 (1970),347.
2.    

ipr-rat LD50:2630 µg/kg

     PHMGBN    Pharmacology: International Journal of Experimental and Clinical Pharmacology. 4 (1970),347.
3.    

ivn-rat LD50:2580 µg/kg

     PHMGBN    Pharmacology: International Journal of Experimental and Clinical Pharmacology. 4 (1970),347.
4.    

orl-mus LD50:38,110 µg/kg

     PHMGBN    Pharmacology: International Journal of Experimental and Clinical Pharmacology. 4 (1970),347.
5.    

orl-mky LDLo:40 mg/kg

     PHMGBN    Pharmacology: International Journal of Experimental and Clinical Pharmacology. 4 (1970),347.
6.    

ivn-mky LDLo:1 mg/kg

     PHMGBN    Pharmacology: International Journal of Experimental and Clinical Pharmacology. 4 (1970),347.
7.    

orl-cat LDLo:100 mg/kg

     PHMGBN    Pharmacology: International Journal of Experimental and Clinical Pharmacology. 4 (1970),347.
8.    

ipr-cat LDLo:5 mg/kg

     PHMGBN    Pharmacology: International Journal of Experimental and Clinical Pharmacology. 4 (1970),347.
9.    

orl-rbt LDLo:50 mg/kg

     PHMGBN    Pharmacology: International Journal of Experimental and Clinical Pharmacology. 4 (1970

Safety Profile

Poison by ingestion, intravenous and intraperitoneal routes. When heated to decomposition it emits acrid smoke and fumes.

Specification

  Cleistanthin A , its cas register number is 25047-48-7. It also can be called 9-(1,3-Benzodioxol-5-yl)-4-((3,4-di-O-methyl-D-xylopyranosyl)oxy)-6,7-dimethoxynaphtho(2,3-c)furan-1(3H)-one ; BRN 5194207 ; Ciba Go. 4350 ; Diphyllin 3,4-O-dimethyl xyloside . When Cleistanthin A (CAS NO.25047-48-7) is heated to decomposition, it emits acrid smoke and fumes.