ChemSpider 2D Image | (1R,3R,7E,17beta)-17-[(2R,6S)-7-(Adamantan-1-yl)-6-hydroxy-4-heptyn-2-yl]-2-methylene-9,10-secoestra-5,7-diene-1,3-diol | C36H52O3

(1R,3R,7E,17β)-17-[(2R,6S)-7-(Adamantan-1-yl)-6-hydroxy-4-heptyn-2-yl]-2-methylene-9,10-secoestra-5,7-diene-1,3-diol

  • Molecular FormulaC36H52O3
  • Average mass532.796 Da
  • Monoisotopic mass532.391663 Da
  • ChemSpider ID34255663
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 11 defined stereocentres


More details:






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

(1R,3R,7E,17β)-17-[(2R,6S)-7-(Adamantan-1-yl)-6-hydroxy-4-heptin-2-yl]-2-methylen-9,10-secoestra-5,7-dien-1,3-diol [German] [ACD/IUPAC Name]
(1R,3R,7E,17β)-17-[(2R,6S)-7-(Adamantan-1-yl)-6-hydroxy-4-heptyn-2-yl]-2-methylene-9,10-secoestra-5,7-diene-1,3-diol [ACD/IUPAC Name]
(1R,3R,7E,17β)-17-[(2R,6S)-7-(Adamantan-1-yl)-6-hydroxy-4-heptyn-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-[(1R,5S)-5-hydroxy-1-methyl-6-tricyclo[3.3.1.13,7]dec-1-yl-3-hexyn-1-yl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-, (1R,3R)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 688.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.9 mmHg at 25°C
Enthalpy of Vaporization: 115.4±6.0 kJ/mol
Flash Point: 278.6±26.1 °C
Index of Refraction: 1.593
Molar Refractivity: 157.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 8.61
ACD/LogD (pH 5.5): 7.58
ACD/BCF (pH 5.5): 339494.53
ACD/KOC (pH 5.5): 316623.47
ACD/LogD (pH 7.4): 7.58
ACD/BCF (pH 7.4): 339493.78
ACD/KOC (pH 7.4): 316622.78
Polar Surface Area: 61 Å2
Polarizability: 62.6±0.5 10-24cm3
Surface Tension: 51.9±5.0 dyne/cm
Molar Volume: 466.1±5.0 cm3

Click to predict properties on the Chemicalize site






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