ChemSpider 2D Image | (1R,3aR,4S,6S,8S,8aS,9R,10S,11R,12R,12aS,13S,13aR)-13-Acetoxy-4-chloro-6,8,13a-trihydroxy-1,8a,12-trimethyl-5-methylene-2-oxohexadecahydro-9,10-epoxybenzo[4,5]cyclodeca[1,2-b]furan-11-yl butyrate | C26H37ClO10

(1R,3aR,4S,6S,8S,8aS,9R,10S,11R,12R,12aS,13S,13aR)-13-Acetoxy-4-chloro-6,8,13a-trihydroxy-1,8a,12-trimethyl-5-methylene-2-oxohexadecahydro-9,10-epoxybenzo[4,5]cyclodeca[1,2-b]furan-11-yl butyrate

  • Molecular FormulaC26H37ClO10
  • Average mass545.019 Da
  • Monoisotopic mass544.207520 Da
  • ChemSpider ID44210868

  • defined stereocentres - 13 of 13 defined stereocentres

More details:

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

(1R,3aR,4S,6S,8S,8aS,9R,10S,11R,12R,12aS,13S,13aR)-13-Acetoxy-4-chlor-6,8,13a-trihydroxy-1,8a,12-trimethyl-5-methylen-2-oxohexadecahydro-9,10-epoxybenzo[4,5]cyclodeca[1,2-b]furan-11-ylbutyrat [German] [ACD/IUPAC Name]
(1R,3aR,4S,6S,8S,8aS,9R,10S,11R,12R,12aS,13S,13aR)-13-Acetoxy-4-chloro-6,8,13a-trihydroxy-1,8a,12-trimethyl-5-methylene-2-oxohexadecahydro-9,10-epoxybenzo[4,5]cyclodeca[1,2-b]furan-11-yl butyrate [ACD/IUPAC Name]
Butanoic acid, (1R,3aR,4S,6S,8S,8aS,9R,10S,11R,12R,12aS,13S,13aR)-13-(acetyloxy)-4-chlorohexadecahydro-6,8,13a-trihydroxy-1,8a,12-trimethyl-5-methylene-2-oxo-9,10-epoxybenzo[4,5]cyclodeca[1,2-b]furan- 11-yl ester [ACD/Index Name]
Butyrate de (1R,3aR,4S,6S,8S,8aS,9R,10S,11R,12R,12aS,13S,13aR)-13-acétoxy-4-chloro-6,8,13a-trihydroxy-1,8a,12-triméthyl-5-méthylène-2-oxohexadécahydro-9,10-époxybenzo[4,5]cyclodéca[1,2-b]furan-11-yle [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 656.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.5 mmHg at 25°C
Enthalpy of Vaporization: 110.6±6.0 kJ/mol
Flash Point: 350.6±31.5 °C
Index of Refraction: 1.566
Molar Refractivity: 130.3±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 1.64
ACD/LogD (pH 5.5): 1.57
ACD/BCF (pH 5.5): 9.17
ACD/KOC (pH 5.5): 169.97
ACD/LogD (pH 7.4): 1.57
ACD/BCF (pH 7.4): 9.16
ACD/KOC (pH 7.4): 169.95
Polar Surface Area: 152 Å2
Polarizability: 51.7±0.5 10-24cm3
Surface Tension: 56.5±5.0 dyne/cm
Molar Volume: 399.8±5.0 cm3

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