ChemSpider 2D Image | (1R,2R,4aS,6Z,10S,13E,15aR)-2-Hydroxy-1-isopropyl-4a,7,10-trimethyl-4-oxo-1,2,4,4a,5,8,9,10,11,12,15,15a-dodecahydrocyclopenta[6,7]cyclododeca[1,2-c]pyran-13-carboxylic acid | C25H36O5

(1R,2R,4aS,6Z,10S,13E,15aR)-2-Hydroxy-1-isopropyl-4a,7,10-trimethyl-4-oxo-1,2,4,4a,5,8,9,10,11,12,15,15a-dodecahydrocyclopenta[6,7]cyclododeca[1,2-c]pyran-13-carboxylic acid

  • Molecular FormulaC25H36O5
  • Average mass416.550 Da
  • Monoisotopic mass416.256287 Da
  • ChemSpider ID44210991

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1R,2R,4aS,6Z,10S,13E,15aR)-2-Hydroxy-1-isopropyl-4a,7,10-trimethyl-4-oxo-1,2,4,4a,5,8,9,10,11,12,15,15a-dodecahydrocyclopenta[6,7]cyclododeca[1,2-c]pyran-13-carbonsäure [German] [ACD/IUPAC Name]
(1R,2R,4aS,6Z,10S,13E,15aR)-2-Hydroxy-1-isopropyl-4a,7,10-trimethyl-4-oxo-1,2,4,4a,5,8,9,10,11,12,15,15a-dodecahydrocyclopenta[6,7]cyclododeca[1,2-c]pyran-13-carboxylic acid [ACD/IUPAC Name]
Acide (1R,2R,4aS,6Z,10S,13E,15aR)-2-hydroxy-1-isopropyl-4a,7,10-triméthyl-4-oxo-1,2,4,4a,5,8,9,10,11,12,15,15a-dodécahydrocyclopenta[6,7]cyclododéca[1,2-c]pyrane-13-carboxylique [French] [ACD/IUPAC Name]
Cyclopenta[6,7]cyclododeca[1,2-c]pyran-13-carboxylic acid, 1,2,4,4a,5,8,9,10,11,12,15,15a-dodecahydro-2-hydroxy-4a,7,10-trimethyl-1-(1-methylethyl)-4-oxo-, (1R,2R,4aS,6Z,10S,13E,15aR)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 615.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 104.7±6.0 kJ/mol
Flash Point: 205.6±25.0 °C
Index of Refraction: 1.555
Molar Refractivity: 115.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.16
ACD/LogD (pH 5.5): 3.89
ACD/BCF (pH 5.5): 343.09
ACD/KOC (pH 5.5): 1339.85
ACD/LogD (pH 7.4): 2.10
ACD/BCF (pH 7.4): 5.49
ACD/KOC (pH 7.4): 21.44
Polar Surface Area: 84 Å2
Polarizability: 45.8±0.5 10-24cm3
Surface Tension: 47.1±5.0 dyne/cm
Molar Volume: 359.5±5.0 cm3

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