ChemSpider 2D Image | (1s,4s,5s,6r,9s,11s)-6-Chloro-9-Formyl-13-Isopropyl-5-Methyl-2-({[(3ar,5r,7r ,7as)-7-Methyl-3-Methylenehexahydro-2h-Furo[2,3-C]pyran-5-Yl]oxy}methyl)tetr Acyclo[7.4.0.02,11.04,8]tridec-12-Ene-1-Carboxylic Aci | C29H39ClO6

(1s,4s,5s,6r,9s,11s)-6-Chloro-9-Formyl-13-Isopropyl-5-Methyl-2-({[(3ar,5r,7r ,7as)-7-Methyl-3-Methylenehexahydro-2h-Furo[2,3-C]pyran-5-Yl]oxy}methyl)tetr Acyclo[7.4.0.02,11.04,8]tridec-12-Ene-1-Carboxylic Aci

  • Molecular FormulaC29H39ClO6
  • Average mass519.069 Da
  • Monoisotopic mass518.243530 Da
  • ChemSpider ID25057803

  • defined stereocentres - 12 of 12 defined stereocentres

More details:

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

(1R,2S,4S,5S,6R,8R,9S,11R)-6-Chlor-9-formyl-13-isopropyl-5-methyl-2-({[(3aS,5R,7R,7aS)-7-methyl-3-methylenhexahydro-2H-furo[2,3-c]pyran-5-yl]oxy}methyl)tetracyclo[7.4.0.02,11.04,8]tridec-12-en-1-c
 arbonsäure [German] [ACD/IUPAC Name]
(1R,2S,4S,5S,6R,8R,9S,11R)-6-Chloro-9-formyl-13-isopropyl-5-methyl-2-({[(3aS,5R,7R,7aS)-7-methyl-3-methylenehexahydro-2H-furo[2,3-c]pyran-5-yl]oxy}methyl)tetracyclo[7.4.0.02,11.04,8]tridec-12-ene- ; 1-carboxylic acid [ACD/IUPAC Name]
(1s,4s,5s,6r,9s,11s)-6-Chloro-9-Formyl-13-Isopropyl-5-Methyl-2-({[(3ar,5r,7r ,7as)-7-Methyl-3-Methylenehexahydro-2h-Furo[2,3-C]pyran-5-Yl]oxy}methyl)tetr Acyclo[7.4.0.02,11.04,8]tridec-12-Ene-1-Carboxylic Aci
1,4-Methano-s-indacene-3a(1H)-carboxylic acid, 6-chloro-4-formyl-8a-[[[(3aS,5R,7R,7aS)-hexahydro-7-methyl-3-methylene-2H-furo[2,3-c]pyran-5-yl]oxy]methyl]-4,4a,5,6,7,7a,8,8a-octahydro-7-methyl-3-(1-me thylethyl)-, (1R,3aR,4S,4aR,6R,7S,7aS,8aS)- [ACD/Index Name]
Acide (1R,2S,4S,5S,6R,8R,9S,11R)-6-chloro-9-formyl-13-isopropyl-5-méthyl-2-({[(3aS,5R,7R,7aS)-7-méthyl-3-méthylènehexahydro-2H-furo[2,3-c]pyran-5-yl]oxy}méthyl)tétracyclo[7.4.0.02,11.04,8]tridéc-1 2-ène-1-carboxylique [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 628.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 101.5±6.0 kJ/mol
Flash Point: 334.1±31.5 °C
Index of Refraction: 1.579
Molar Refractivity: 135.2±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 4.70
ACD/LogD (pH 5.5): 2.73
ACD/BCF (pH 5.5): 25.84
ACD/KOC (pH 5.5): 109.04
ACD/LogD (pH 7.4): 1.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.64
Polar Surface Area: 82 Å2
Polarizability: 53.6±0.5 10-24cm3
Surface Tension: 50.6±5.0 dyne/cm
Molar Volume: 406.4±5.0 cm3

Click to predict properties on the Chemicalize site


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