ChemSpider 2D Image | (3beta,6beta)-3,5,6-Trihydroxygrayanotoxa-10,15-dien-14-yl acetate | C22H32O5

(3β,6β)-3,5,6-Trihydroxygrayanotoxa-10,15-dien-14-yl acetate

  • Molecular FormulaC22H32O5
  • Average mass376.487 Da
  • Monoisotopic mass376.224976 Da
  • ChemSpider ID71298822

  • defined stereocentres - 7 of 8 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(3β,6β)-3,5,6-Trihydroxygrayanotoxa-10,15-dien-14-yl acetate [ACD/IUPAC Name]
(3β,6β)-3,5,6-Trihydroxygrayanotoxa-10,15-dien-14-yl-acetat [German] [ACD/IUPAC Name]
Acétate de (3β,6β)-3,5,6-trihydroxygrayanotoxa-10,15-dién-14-yle [French] [ACD/IUPAC Name]
Grayanotoxa-10,15-diene-3,5,6,14-tetrol, 14-acetate, (3β,6β)- [ACD/Index Name]
[(1S,3R,4R,6S,8S,10S,13S)-3,4,6-trihydroxy-5,5,14-trimethyl-9-methylidene-16-tetracyclo[11.2.1.01,10.04,8]hexadec-14-enyl] acetate
30460-58-3 [RN]
CID 137918184
Grayanotoxin IX

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 500.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 88.6±6.0 kJ/mol
Flash Point: 168.5±23.6 °C
Index of Refraction: 1.583
Molar Refractivity: 101.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.93
ACD/LogD (pH 5.5): 2.93
ACD/BCF (pH 5.5): 98.72
ACD/KOC (pH 5.5): 931.56
ACD/LogD (pH 7.4): 2.93
ACD/BCF (pH 7.4): 98.72
ACD/KOC (pH 7.4): 931.56
Polar Surface Area: 87 Å2
Polarizability: 40.2±0.5 10-24cm3
Surface Tension: 52.5±5.0 dyne/cm
Molar Volume: 303.1±5.0 cm3

Click to predict properties on the Chemicalize site


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