ChemSpider 2D Image | (1R,3R,7E,17beta)-17-{(2S,3E,6R)-6-[(3S,5S,7S)-Adamantan-1-yl]-6-hydroxy-3-hexen-2-yl}-2-methylene-9,10-secoestra-5,7-diene-1,3-diol | C35H52O3

(1R,3R,7E,17β)-17-{(2S,3E,6R)-6-[(3S,5S,7S)-Adamantan-1-yl]-6-hydroxy-3-hexen-2-yl}-2-methylene-9,10-secoestra-5,7-diene-1,3-diol

  • Molecular FormulaC35H52O3
  • Average mass520.786 Da
  • Monoisotopic mass520.391663 Da
  • ChemSpider ID26329163

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(1R,3R,7E,17β)-17-{(2S,3E,6R)-6-[(3S,5S,7S)-Adamantan-1-yl]-6-hydroxy-3-hexen-2-yl}-2-methylen-9,10-secoestra-5,7-dien-1,3-diol [German] [ACD/IUPAC Name]
(1R,3R,7E,17β)-17-{(2S,3E,6R)-6-[(3S,5S,7S)-Adamantan-1-yl]-6-hydroxy-3-hexen-2-yl}-2-methylene-9,10-secoestra-5,7-diene-1,3-diol [ACD/IUPAC Name]
(1R,3R,7E,17β)-17-{(2S,3E,6R)-6-[(3S,5S,7S)-Adamantan-1-yl]-6-hydroxy-3-hexén-2-yl}-2-méthylène-9,10-sécoestra-5,7-diène-1,3-diol [French] [ACD/IUPAC Name]
1,3-Cyclohexanediol, 2-methylene-5-[(2E)-2-[(1R,3aS,7aR)-octahydro-1-[(1S,2E,5R)-5-hydroxy-1-methyl-5-tricyclo[3.3.1.13,7]dec-1-yl-2-penten-1-yl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-, (1R,3R)- [ACD/Index Name]
TT2

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

Density: 1.1±0.1 g/cm3
Boiling Point: 668.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.6 mmHg at 25°C
Enthalpy of Vaporization: 112.5±6.0 kJ/mol
Flash Point: 271.6±26.1 °C
Index of Refraction: 1.589
Molar Refractivity: 155.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 8.51
ACD/LogD (pH 5.5): 7.40
ACD/BCF (pH 5.5): 247722.92
ACD/KOC (pH 5.5): 252682.97
ACD/LogD (pH 7.4): 7.40
ACD/BCF (pH 7.4): 247722.92
ACD/KOC (pH 7.4): 252682.97
Polar Surface Area: 61 Å2
Polarizability: 61.5±0.5 10-24cm3
Surface Tension: 49.7±5.0 dyne/cm
Molar Volume: 460.0±5.0 cm3

Click to predict properties on the Chemicalize site


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