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ChemSpider 2D Image | grayanotoxin I | C22H36O7

grayanotoxin I

  • Molecular FormulaC22H36O7
  • Average mass412.517 Da
  • Monoisotopic mass412.246094 Da
  • ChemSpider ID23339126

  • defined stereocentres - 9 of 10 defined stereocentres

More details:

Date of deprecation: 16:56, May 21, 2015
Reason for deprecation: Deprecate record: there are no supporting data sources.

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
  • Poor depiction of a structure that is already in ChemSpider

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

grayanotoxin I
(3β,6β,14R)-3,5,6,10,16-Pentahydroxygrayanotoxan-14-yl acetate [ACD/IUPAC Name]
(3β,6β,14R)-3,5,6,10,16-Pentahydroxygrayanotoxan-14-yl-acetat [German] [ACD/IUPAC Name]
Acétate de (3β,6β,14R)-3,5,6,10,16-pentahydroxygrayanotoxan-14-yle [French] [ACD/IUPAC Name]
Grayanotoxane-3,5,6,10,14,16-hexol, 14-acetate, (3β,6β,14R)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 549.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 95.3±6.0 kJ/mol
Flash Point: 184.3±23.6 °C
Index of Refraction: 1.594
Molar Refractivity: 105.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 0.46
ACD/LogD (pH 5.5): 0.94
ACD/BCF (pH 5.5): 3.04
ACD/KOC (pH 5.5): 77.11
ACD/LogD (pH 7.4): 0.94
ACD/BCF (pH 7.4): 3.04
ACD/KOC (pH 7.4): 77.11
Polar Surface Area: 127 Å2
Polarizability: 41.7±0.5 10-24cm3
Surface Tension: 62.8±5.0 dyne/cm
Molar Volume: 310.2±5.0 cm3

Click to predict properties on the Chemicalize site


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