ChemSpider 2D Image | (1R,2R,3S,6S,7S,10S,15R,16S,18S,20S,22R)-1,3,7-Trimethyl-22-(3-methylbutyl)-20-propyl-19,21,23-trioxahexacyclo[18.2.1.0~2,18~.0~3,16~.0~6,15~.0~7,12~]tricos-10-yl butyrate | C35H58O5

(1R,2R,3S,6S,7S,10S,15R,16S,18S,20S,22R)-1,3,7-Trimethyl-22-(3-methylbutyl)-20-propyl-19,21,23-trioxahexacyclo[18.2.1.02,18.03,16.06,15.07,12]tricos-10-yl butyrate

  • Molecular FormulaC35H58O5
  • Average mass558.832 Da
  • Monoisotopic mass558.428406 Da
  • ChemSpider ID9039922

  • defined stereocentres - 11 of 12 defined stereocentres

More details:

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

(1R,2R,3S,6S,7S,10S,15R,16S,18S,20S,22R)-1,3,7-Trimethyl-22-(3-methylbutyl)-20-propyl-19,21,23-trioxahexacyclo[18.2.1.02,18.03,16.06,15.07,12]tricos-10-yl butyrate [ACD/IUPAC Name]
(1R,2R,3S,6S,7S,10S,15R,16S,18S,20S,22R)-1,3,7-Trimethyl-22-(3-methylbutyl)-20-propyl-19,21,23-trioxahexacyclo[18.2.1.02,18.03,16.06,15.07,12]tricos-10-ylbutyrat [German] [ACD/IUPAC Name]
Butanoic acid, (2S,4aS,4bS,6aS,6bR,7R,8R,10S,11aS,12aS,12bR)-octadecahydro-4a,6a,7-trimethyl-8-(3-methylbutyl)-10-propyl-7,10-epoxy-1H-naphth[2',1':4,5]indeno[2,1-d][1,3]dioxepin-2-yl ester [ACD/Index Name]
Butyrate de (1R,2R,3S,6S,7S,10S,15R,16S,18S,20S,22R)-1,3,7-triméthyl-22-(3-méthylbutyl)-20-propyl-19,21,23-trioxahexacyclo[18.2.1.02,18.03,16.06,15.07,12]tricos-10-yle [French] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 578.4±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.6±3.0 kJ/mol
Flash Point: 236.3±24.6 °C
Index of Refraction: 1.529
Molar Refractivity: 158.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 10.65
ACD/LogD (pH 5.5): 8.67
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1234233.38
ACD/LogD (pH 7.4): 8.67
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1234233.38
Polar Surface Area: 54 Å2
Polarizability: 62.9±0.5 10-24cm3
Surface Tension: 41.7±5.0 dyne/cm
Molar Volume: 514.9±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement