ChemSpider 2D Image | (1R,3aR,4S,6S,8S,8aS,9R,10S,11R,12R,12aS,13S,13aR)-4-Chloro-6,8,13a-trihydroxy-1,8a,12-trimethyl-5-methylene-2-oxohexadecahydro-9,10-epoxybenzo[4,5]cyclodeca[1,2-b]furan-11,13-diyl diacetate | C24H33ClO10

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

  • Molecular FormulaC24H33ClO10
  • Average mass516.966 Da
  • Monoisotopic mass516.176208 Da
  • ChemSpider ID44210867

  • 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)-4-Chlor-6,8,13a-trihydroxy-1,8a,12-trimethyl-5-methylen-2-oxohexadecahydro-9,10-epoxybenzo[4,5]cyclodeca[1,2-b]furan-11,13-diyl-diacetat [German] [ACD/IUPAC Name]
(1R,3aR,4S,6S,8S,8aS,9R,10S,11R,12R,12aS,13S,13aR)-4-Chloro-6,8,13a-trihydroxy-1,8a,12-trimethyl-5-methylene-2-oxohexadecahydro-9,10-epoxybenzo[4,5]cyclodeca[1,2-b]furan-11,13-diyl diacetate [ACD/IUPAC Name]
9,10-Epoxybenzo[4,5]cyclodeca[1,2-b]furan-2(1H)-one, 11,13-bis(acetyloxy)-4-chlorotetradecahydro-6,8,13a-trihydroxy-1,8a,12-trimethyl-5-methylene-, (1R,3aR,4S,6S,8S,8aS,9R,10S,11R,12R,12aS,13S,13aR)- [ACD/Index Name]
Diacétate de (1R,3aR,4S,6S,8S,8aS,9R,10S,11R,12R,12aS,13S,13aR)-4-chloro-6,8,13a-trihydroxy-1,8a,12-triméthyl-5-méthylène-2-oxohexadécahydro-9,10-époxybenzo[4,5]cyclodéca[1,2-b]furane-11,13-diyle [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: 639.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.3 mmHg at 25°C
Enthalpy of Vaporization: 108.1±6.0 kJ/mol
Flash Point: 340.3±31.5 °C
Index of Refraction: 1.573
Molar Refractivity: 121.1±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 0.58
ACD/LogD (pH 5.5): 0.76
ACD/BCF (pH 5.5): 2.24
ACD/KOC (pH 5.5): 62.00
ACD/LogD (pH 7.4): 0.76
ACD/BCF (pH 7.4): 2.24
ACD/KOC (pH 7.4): 61.99
Polar Surface Area: 152 Å2
Polarizability: 48.0±0.5 10-24cm3
Surface Tension: 58.3±5.0 dyne/cm
Molar Volume: 367.7±5.0 cm3

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