ChemSpider 2D Image | (3beta,6beta,13beta,14R)-3,5,6,16-Tetrahydroxygrayanotox-10-en-14-yl acetate | C22H34O6

(3β,6β,13β,14R)-3,5,6,16-Tetrahydroxygrayanotox-10-en-14-yl acetate

  • Molecular FormulaC22H34O6
  • Average mass394.502 Da
  • Monoisotopic mass394.235535 Da
  • ChemSpider ID71298821

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(3β,6β,13β,14R)-3,5,6,16-Tetrahydroxygrayanotox-10-en-14-yl acetate [ACD/IUPAC Name]
(3β,6β,13β,14R)-3,5,6,16-Tetrahydroxygrayanotox-10-en-14-yl-acetat [German] [ACD/IUPAC Name]
Acétate de (3β,6β,13β,14R)-3,5,6,16-tétrahydroxygrayanotox-10-én-14-yle [French] [ACD/IUPAC Name]
Grayanotox-10-ene-3,5,6,14,16-pentol, 14-acetate, (3β,6β,13β,14R)- [ACD/Index Name]
[(1S,3R,4R,6S,8S,10S,13S,14R,16R)-3,4,6,14-tetrahydroxy-5,5,14-trimethyl-9-methylidene-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate
30272-17-4 [RN]
CID 137918183
Grayanotoxin IV

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

Density: 1.3±0.1 g/cm3
Boiling Point: 521.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 91.4±6.0 kJ/mol
Flash Point: 174.9±23.6 °C
Index of Refraction: 1.586
Molar Refractivity: 103.2±0.4 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.20
ACD/LogD (pH 5.5): 1.53
ACD/BCF (pH 5.5): 8.60
ACD/KOC (pH 5.5): 162.33
ACD/LogD (pH 7.4): 1.53
ACD/BCF (pH 7.4): 8.60
ACD/KOC (pH 7.4): 162.33
Polar Surface Area: 107 Å2
Polarizability: 40.9±0.5 10-24cm3
Surface Tension: 57.0±5.0 dyne/cm
Molar Volume: 307.6±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement