Product Name

  • Name

    Heteratisan-14-one, 6-(benzoyloxy)-20-ethyl-8-hydroxy-1-methoxy-4-meth yl-, (1alpha,6beta)-

  • EINECS
  • CAS No. 99759-48-5
  • Density 1.32g/cm3
  • Solubility
  • Melting Point
  • Formula C29H37NO6
  • Boiling Point 645.9°C at 760 mmHg
  • Molecular Weight 495.616
  • Flash Point 344.4°C
  • Transport Information
  • Appearance
  • Safety A poison by intravenous route. When heated to decomposition it emits toxic vapors of NOx.
  • Risk Codes
  • Molecular Structure Molecular Structure of 99759-48-5 (Heteratisan-14-one, 6-(benzoyloxy)-20-ethyl-8-hydroxy-1-methoxy-4-meth yl-, (1alpha,6beta)-)
  • Hazard Symbols A poison.
  • Synonyms heteratizine;(S)-5,7-Bis(acetyloxy)-2-[3-(acetyloxy)-4-methoxyphenyl]-2,3-dihydro-4H-1-benzopyran-4-one;Tri-O-acetylhesperetin;(S)-5,7-diacetoxy-2-(3-acetoxy-4-methoxy-phenyl)-chroman-4-one;Hesperetin Triacetate;benzoylheteratisine;O-benzoylheteratisine;
  • PSA 85.30000
  • LogP 2.98790

6-Benzoylheteratisine Chemical Properties

Product Name: 6-Benzoylheteratisine (CAS NO.99759-48-5)


Molecular Formula: C29H37NO6
Molecular Weight: 495.67g/mol
Mol File: 99759-48-5.mol
Boiling point: 645.9 °C at 760 mmHg
Flash Point: 344.4 °C
Density: 1.32 g/cm3
Surface Tension: 59 dyne/cm
Enthalpy of Vaporization: 100.11 kJ/mol
Vapour Pressure: 1.46E-17 mmHg at 25°C
XLogP3-AA: 3.3
H-Bond Donor: 1
H-Bond Acceptor: 7
Structure Descriptors of 6-Benzoylheteratisine (CAS NO.99759-48-5):
  Canonical SMILES: CCN1CC2(CCC(C34C2C(C(C31)C5(CCC6CC4C5C(=O)O6)O)OC(=O)C7=CC=CC=C7)OC)C
  Isomeric SMILES: CCN1C[C@@]2(CC[C@@H](C34[C@@H]2[C@@H](C(C31)[C@]5(CC[C@H]6CC4C5C(=O)O6)O)OC(=O)C7=CC=CC=C7)OC)C
  InChI: InChI=1S/C29H37NO6/c1-4-30-15-27(2)12-11-19(34-3)29-18-14-17-10-13-28(33,20(18)26(32)35-17)21(24(29)30)22(23(27)29)36-25(31)16-8-6-5-7-9-16/h5-9,17-24,33H,4,10-15H2,1-3H3/t17-,18?,19-,20?,21?,22+,23+,24?,27-,28+,29?/m0/s1 
  InChIKey: XVVZJDDPRFFKTQ-UPWHZOCASA-N

6-Benzoylheteratisine Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 2150ug/kg (2.15mg/kg) SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE

BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

LUNGS, THORAX, OR RESPIRATION: DYSPNEA		 European Journal of Pharmacology. Vol. 337, Pg. 165, 1997.

6-Benzoylheteratisine Safety Profile

A poison by intravenous route. When heated to decomposition it emits toxic vapors of NOx.

6-Benzoylheteratisine Specification

 6-Benzoylheteratisine , its CAS NO. is 99759-48-5, the synonyms are 6-O-Benzoylheteratisine ; Heteratisan-14-one, 6-(benzoyloxy)-2-o-ethyl-8-hydroxy-1-methoxy-4-methyl-, (1-alpha,6-beta)- ; Heteratisine 6-benzoate ; 8H-13,3,6a-Ethanylylidene-7,10-methanooxepino(3,4-i)-1-benzazocin-8-one, tetradecahydro-14-(benzoyloxy)-1-ethyl-12a-hydroxy-6-methoxy-3-methyl-, (3R-(3-alpha,6-beta,6a-alpha,7-beta,7a-alpha,10-beta,12a-alpha,13-alpha,13a-beta,14S*,15R*))- .

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