ChemSpider 2D Image | (1R,3aR,4S,6Z,8S,8aS,9R,10S,11S,12R,12aS,13S,13aR)-11,13-Diacetoxy-4-chloro-13a-hydroxy-1,8a,12-trimethyl-5-methylene-2-oxo-1,2,3a,4,5,8,8a,9,10,11,12,12a,13,13a-tetradecahydro-9,10-epoxybenzo[4,5]cyc
lodeca[1,2-b]furan-8-yl butanoate | C28H37ClO10

(1R,3aR,4S,6Z,8S,8aS,9R,10S,11S,12R,12aS,13S,13aR)-11,13-Diacetoxy-4-chloro-13a-hydroxy-1,8a,12-trimethyl-5-methylene-2-oxo-1,2,3a,4,5,8,8a,9,10,11,12,12a,13,13a-tetradecahydro-9,10-epoxybenzo[4,5]cyc lodeca[1,2-b]furan-8-yl butanoate

  • Molecular FormulaC28H37ClO10
  • Average mass569.040 Da
  • Monoisotopic mass568.207520 Da
  • ChemSpider ID10278466
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 12 of 12 defined stereocentres


More details:






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

(1R,3aR,4S,6Z,8S,8aS,9R,10S,11S,12R,12aS,13S,13aR)-11,13-Diacetoxy-4-chlor-13a-hydroxy-1,8a,12-trimethyl-5-methylen-2-oxo-1,2,3a,4,5,8,8a,9,10,11,12,12a,13,13a-tetradecahydro-9,10-epoxybenzo[4,5]cyclo deca[1,2-b]furan-8-yl-butanoat [German] [ACD/IUPAC Name]
(1R,3aR,4S,6Z,8S,8aS,9R,10S,11S,12R,12aS,13S,13aR)-11,13-Diacetoxy-4-chloro-13a-hydroxy-1,8a,12-trimethyl-5-methylene-2-oxo-1,2,3a,4,5,8,8a,9,10,11,12,12a,13,13a-tetradecahydro-9,10-epoxybenzo[4,5]cyc lodeca[1,2-b]furan-8-yl butanoate [ACD/IUPAC Name]
Butanoate de (1R,3aR,4S,6Z,8S,8aS,9R,10S,11S,12R,12aS,13S,13aR)-11,13-diacétoxy-4-chloro-13a-hydroxy-1,8a,12-triméthyl-5-méthylène-2-oxo-1,2,3a,4,5,8,8a,9,10,11,12,12a,13,13a-tétradécahydro-9,10-époxy benzo[4,5]cyclodéca[1,2-b]furan-8-yle [French] [ACD/IUPAC Name]
Butanoic acid, (1R,3aR,4S,6Z,8S,8aS,9R,10S,11S,12R,12aS,13S,13aR)-11,13-bis(acetyloxy)-4-chloro-1,2,3a,4,5,8,8a,9,10,11,12,12a,13,13a-tetradecahydro-13a-hydroxy-1,8a,12-trimethyl-5-methylene-2-oxo-9,1 0-epoxybenzo[4,5]cyclodeca[1,2-b]furan-8-yl ester [ACD/Index Name]
(1R,3aR,4S,6Z,8S,8aS,9R,10S,11S,12R,12aS,13S,13aR)-11,13-bis(acetyloxy)-4-chloro-13a-hydroxy-1,8a,12-trimethyl-5-methylidene-2-oxo-1,2,3a,4,5,8,8a,9,10,11,12,12a,13,13a-tetradecahydro-9,10-epoxybenzo[4,5]cyclodeca[1,2-b]furan-8-yl butanoate
brianthein Y
butanoic acid, (1R,3aR,4S,6Z,8S,8aS,9R,10S,11S,12R,12aS,13S,13aR)-11,13-bis(acetyloxy)-4-chloro-1,2,3a,4,5,8,8a,9,10,11,12,12a,13,13a-tetradecahydro-13a-hydroxy-1,8a,12-trimethyl-5-methylene-2-oxo-9,10-epoxybenzo[4,5]cyclodeca[1,2-b]furan-8-yl ester

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 625.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 106.1±6.0 kJ/mol
Flash Point: 331.9±31.5 °C
Index of Refraction: 1.552
Molar Refractivity: 138.3±0.4 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 4.02
ACD/LogD (pH 5.5): 3.30
ACD/BCF (pH 5.5): 188.45
ACD/KOC (pH 5.5): 1479.76
ACD/LogD (pH 7.4): 3.30
ACD/BCF (pH 7.4): 188.42
ACD/KOC (pH 7.4): 1479.54
Polar Surface Area: 138 Å2
Polarizability: 54.8±0.5 10-24cm3
Surface Tension: 51.1±5.0 dyne/cm
Molar Volume: 432.9±5.0 cm3

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