ChemSpider 2D Image | (1R,3R,7E,17beta)-17-{(2R,3S)-3-[3-Hydroxy-3-(4-hydroxyphenyl)propyl]-2-heptanyl}-2-methylene-9,10-secoestra-5,7-diene-1,3-diol | C35H52O4

(1R,3R,7E,17β)-17-{(2R,3S)-3-[3-Hydroxy-3-(4-hydroxyphenyl)propyl]-2-heptanyl}-2-methylene-9,10-secoestra-5,7-diene-1,3-diol

  • Molecular FormulaC35H52O4
  • Average mass536.785 Da
  • Monoisotopic mass536.386536 Da
  • ChemSpider ID76792843

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 8 defined stereocentres

More details:

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

(1R,3R,7E,17β)-17-{(2R,3S)-3-[3-Hydroxy-3-(4-hydroxyphenyl)propyl]-2-heptanyl}-2-methylen-9,10-secoestra-5,7-dien-1,3-diol [German] [ACD/IUPAC Name]
(1R,3R,7E,17β)-17-{(2R,3S)-3-[3-Hydroxy-3-(4-hydroxyphenyl)propyl]-2-heptanyl}-2-methylene-9,10-secoestra-5,7-diene-1,3-diol [ACD/IUPAC Name]
(1R,3R,7E,17β)-17-{(2R,3S)-3-[3-Hydroxy-3-(4-hydroxyphényl)propyl]-2-heptanyl}-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,2S)-2-[3-hydroxy-3-(4-hydroxyphenyl)propyl]-1-methylhexyl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-, (1R,3R)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 698.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.4±3.0 kJ/mol
Flash Point: 281.2±26.1 °C
Index of Refraction: 1.580
Molar Refractivity: 159.8±0.4 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 8.37
ACD/LogD (pH 5.5): 7.72
ACD/BCF (pH 5.5): 434263.66
ACD/KOC (pH 5.5): 377635.75
ACD/LogD (pH 7.4): 7.72
ACD/BCF (pH 7.4): 433314.44
ACD/KOC (pH 7.4): 376810.28
Polar Surface Area: 81 Å2
Polarizability: 63.4±0.5 10-24cm3
Surface Tension: 50.3±5.0 dyne/cm
Molar Volume: 480.1±5.0 cm3

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