ChemSpider 2D Image | (3aR,4S,6Z,8S,8aR,9S,12R,12aS,13S)-8,13-Diacetoxy-4-chloro-13a-hydroxy-1,8a,12-trimethyl-5-methylene-2,11-dioxo-1,2,3a,4,5,8,8a,9,10,11,12,12a,13,13a-tetradecahydrobenzo[4,5]cyclodeca[1,2-b]furan-9-yl
 butyrate | C28H37ClO10

(3aR,4S,6Z,8S,8aR,9S,12R,12aS,13S)-8,13-Diacetoxy-4-chloro-13a-hydroxy-1,8a,12-trimethyl-5-methylene-2,11-dioxo-1,2,3a,4,5,8,8a,9,10,11,12,12a,13,13a-tetradecahydrobenzo[4,5]cyclodeca[1,2-b]furan-9-yl butyrate

  • Molecular FormulaC28H37ClO10
  • Average mass569.040 Da
  • Monoisotopic mass568.207520 Da
  • ChemSpider ID10470653
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 10 defined stereocentres


More details:






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

(3aR,4S,6Z,8S,8aR,9S,12R,12aS,13S)-8,13-Diacetoxy-4-chlor-13a-hydroxy-1,8a,12-trimethyl-5-methylen-2,11-dioxo-1,2,3a,4,5,8,8a,9,10,11,12,12a,13,13a-tetradecahydrobenzo[4,5]cyclodeca[1,2-b]furan-9-ylbu tyrat [German] [ACD/IUPAC Name]
(3aR,4S,6Z,8S,8aR,9S,12R,12aS,13S)-8,13-Diacetoxy-4-chloro-13a-hydroxy-1,8a,12-trimethyl-5-methylene-2,11-dioxo-1,2,3a,4,5,8,8a,9,10,11,12,12a,13,13a-tetradecahydrobenzo[4,5]cyclodeca[1,2-b]furan-9-yl butyrate [ACD/IUPAC Name]
Butanoic acid, (3aR,4S,6Z,8S,8aR,9S,12R,12aS,13S)-8,13-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-2,11-dioxobenzo[4,5]cyclod eca[1,2-b]furan-9-yl ester [ACD/Index Name]
Butyrate de (3aR,4S,6Z,8S,8aR,9S,12R,12aS,13S)-8,13-diacétoxy-4-chloro-13a-hydroxy-1,8a,12-triméthyl-5-méthylène-2,11-dioxo-1,2,3a,4,5,8,8a,9,10,11,12,12a,13,13a-tétradécahydrobenzo[4,5]cyclodéca[1,2- b]furan-9-yle [French] [ACD/IUPAC Name]
ptilosarcone

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

Density: 1.3±0.1 g/cm3
Boiling Point: 635.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.2 mmHg at 25°C
Enthalpy of Vaporization: 107.6±6.0 kJ/mol
Flash Point: 338.2±31.5 °C
Index of Refraction: 1.541
Molar Refractivity: 138.8±0.4 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 2.95
ACD/LogD (pH 5.5): 3.10
ACD/BCF (pH 5.5): 133.35
ACD/KOC (pH 5.5): 1155.22
ACD/LogD (pH 7.4): 3.10
ACD/BCF (pH 7.4): 133.32
ACD/KOC (pH 7.4): 1155.03
Polar Surface Area: 143 Å2
Polarizability: 55.0±0.5 10-24cm3
Surface Tension: 50.4±5.0 dyne/cm
Molar Volume: 441.3±5.0 cm3

Click to predict properties on the Chemicalize site






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