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5956-63-8

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Basic Information
CAS No.: 5956-63-8
Name: (2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydropyrano[3,2-c]isochromen-6(2H)-one hydrate (1:1)
Molecular Structure:
Molecular Structure of 5956-63-8 ((2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydropyrano[3,2-c]isochromen-6(2H)-one hydrate (1:1))
Formula: C14H16O9•7H20
Molecular Weight: 454.44
Synonyms: HMS2231G14;HMS2097D03;HMS1570D03;Prestwick_64;Bergenin monohydrate;
Boiling Point: 658.9°C at 760 mmHg
Flash Point: 250.7°C
Safety: Moderately toxic by several routes. Experimental reproductive effects. When heated to decomposition it emits acrid smoke and fumes.
PSA: 155.14000
LogP: -1.26490
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Chemistry

Product Name: Bergenin hydrate (CAS NO.5956-63-8)


Molecular Formula: C14H18O10
Molecular Weight: 346.2867g/mol
Mol File: 5956-63-8.mol
Boiling point: 658.9 °C at 760 mmHg
Flash Point: 250.7 °C
Enthalpy of Vaporization: 101.91 kJ/mol
Vapour Pressure:  2.92E-18 mmHg at 25°C
H-Bond Donor: 6
H-Bond Acceptor: 10
Structure Descriptors of Bergenin hydrate (CAS NO.5956-63-8):
  IUPAC Name: (2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,
4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one hydrate
  Canonical SMILES: COC1=C(C=C2C(=C1O)C3C(C(C(C(O3)CO)O)O)OC2=O)O.O
  Isomeric SMILES: COC1=C(C=C2C(=C1O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC2=O)O.O
InChI: InChI=1S/C14H16O9.H2O/c1-21-11-5(16)2-4-7(9(11)18)12-13(23-14(4)20)10
(19)8(17)6(3-15)22-12;/h2,6,8,10,12-13,15-19H,3H2,1H3;1H2/t6-,8-,10+,
12+,13-;/m1./s1 
  InChIKey: QCWSXSAFDSGKAT-YOKSUNLASA-N

Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 6410mg/kg (6410mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION		 Kiso to Rinsho. Clinical Report. Vol. 9, Pg. 1198, 1975.
mouse LD50 intravenous 5400mg/kg (5400mg/kg) BEHAVIORAL: ATAXIA Kiso to Rinsho. Clinical Report. Vol. 9, Pg. 1198, 1975.
mouse LD50 oral > 13gm/kg (13000mg/kg) BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX)

BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)		 Kiso to Rinsho. Clinical Report. Vol. 9, Pg. 1198, 1975.
rat LD50 intraperitoneal 3040mg/kg (3040mg/kg)   Kiso to Rinsho. Clinical Report. Vol. 9, Pg. 1198, 1975.
rat LD50 intravenous 2800mg/kg (2800mg/kg)   Kiso to Rinsho. Clinical Report. Vol. 9, Pg. 1198, 1975.
rat LD50 oral > 10gm/kg (10000mg/kg) BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX)

BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)		 Kiso to Rinsho. Clinical Report. Vol. 9, Pg. 1198, 1975.

Safety Profile

Moderately toxic by several routes. Experimental reproductive effects. When heated to decomposition it emits acrid smoke and fumes.

Specification

 Bergenin hydrate ,its CAS NO. is 5956-63-8,the synonyms is Pyrano(3,2-c)(2)benzopyran-6(2H)-one, 3,4,4a,10b-tetrahydro-
3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-, hydrate .