ChemSpider 2D Image | (1S,2S,6R,8S,9R,10S,11S,12R,13S,15R,17R)-9-Hydroxy-2-(2-methoxy-2-propanyl)-17-(2-methyl-1-propen-1-yl)-7,14,18-trioxahexacyclo[10.4.2.0~1,11~.0~4,10~.0~6,8~.0~13,15~]octadec-3-ene-5,16-dione | C23H28O7

(1S,2S,6R,8S,9R,10S,11S,12R,13S,15R,17R)-9-Hydroxy-2-(2-methoxy-2-propanyl)-17-(2-methyl-1-propen-1-yl)-7,14,18-trioxahexacyclo[10.4.2.01,11.04,10.06,8.013,15]octadec-3-ene-5,16-dione

  • Molecular FormulaC23H28O7
  • Average mass416.464 Da
  • Monoisotopic mass416.183502 Da
  • ChemSpider ID78442872

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(1S,2S,6R,8S,9R,10S,11S,12R,13S,15R,17R)-9-Hydroxy-2-(2-methoxy-2-propanyl)-17-(2-methyl-1-propen-1-yl)-7,14,18-trioxahexacyclo[10.4.2.01,11.04,10.06,8.013,15]octadec-3-en-5,16-dion [German] [ACD/IUPAC Name]
(1S,2S,6R,8S,9R,10S,11S,12R,13S,15R,17R)-9-Hydroxy-2-(2-methoxy-2-propanyl)-17-(2-methyl-1-propen-1-yl)-7,14,18-trioxahexacyclo[10.4.2.01,11.04,10.06,8.013,15]octadec-3-ene-5,16-dione [ACD/IUPAC Name]
(1S,2S,6R,8S,9R,10S,11S,12R,13S,15R,17R)-9-Hydroxy-2-(2-méthoxy-2-propanyl)-17-(2-méthyl-1-propén-1-yl)-7,14,18-trioxahexacyclo[10.4.2.01,11.04,10.06,8.013,15]octadéc-3-ène-5,16-dione [French] [ACD/IUPAC Name]
2H-8,2a-(Epoxymethano)phenanthro[2,3-b:6,7-b']bisoxirene-2,5(3H)-dione, 1a,5a,6a,7,7a,7b,8,8a-octahydro-7-hydroxy-3-(1-methoxy-1-methylethyl)-10-(2-methyl-1-propen-1-yl)-, (1aR,2aS,3S,5aR,6aS,7R,7aS,7 bS,8R,8aS,10R)- [ACD/Index Name]
Hexacyclinol [Wiki]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 615.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 104.7±6.0 kJ/mol
Flash Point: 214.8±25.0 °C
Index of Refraction: 1.606
Molar Refractivity: 104.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.06
ACD/LogD (pH 5.5): 0.91
ACD/BCF (pH 5.5): 2.89
ACD/KOC (pH 5.5): 74.47
ACD/LogD (pH 7.4): 0.91
ACD/BCF (pH 7.4): 2.89
ACD/KOC (pH 7.4): 74.47
Polar Surface Area: 98 Å2
Polarizability: 41.3±0.5 10-24cm3
Surface Tension: 55.2±5.0 dyne/cm
Molar Volume: 302.0±5.0 cm3

Click to predict properties on the Chemicalize site


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