ChemSpider 2D Image | (1R,3R,7E,17beta)-17-{(2R,3E,5R)-5-[(3S,5S,7S)-Adamantan-1-yl]-5-hydroxy-3-penten-2-yl}-2-methylene-9,10-secoestra-5,7-diene-1,3-diol | C34H50O3

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

  • Molecular FormulaC34H50O3
  • Average mass506.759 Da
  • Monoisotopic mass506.376007 Da
  • ChemSpider ID26328322
  • 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-{(2R,3E,5R)-5-[(3S,5S,7S)-Adamantan-1-yl]-5-hydroxy-3-penten-2-yl}-2-methylen-9,10-secoestra-5,7-dien-1,3-diol [German] [ACD/IUPAC Name]
(1R,3R,7E,17β)-17-{(2R,3E,5R)-5-[(3S,5S,7S)-Adamantan-1-yl]-5-hydroxy-3-penten-2-yl}-2-methylene-9,10-secoestra-5,7-diene-1,3-diol [ACD/IUPAC Name]
(1R,3R,7E,17β)-17-{(2R,3E,5R)-5-[(3S,5S,7S)-Adamantan-1-yl]-5-hydroxy-3-pentén-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,2E,4R)-4-hydroxy-1-methyl-4-tricyclo[3.3.1.13,7]dec-1-yl-2-buten-1-yl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-, (1R,3R)- [ACD/Index Name]
NYA

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

Density: 1.1±0.1 g/cm3
Boiling Point: 659.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.5 mmHg at 25°C
Enthalpy of Vaporization: 111.1±6.0 kJ/mol
Flash Point: 270.6±26.1 °C
Index of Refraction: 1.593
Molar Refractivity: 150.5±0.4 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 8.12
ACD/LogD (pH 5.5): 7.11
ACD/BCF (pH 5.5): 149492.59
ACD/KOC (pH 5.5): 176023.31
ACD/LogD (pH 7.4): 7.11
ACD/BCF (pH 7.4): 149492.59
ACD/KOC (pH 7.4): 176023.31
Polar Surface Area: 61 Å2
Polarizability: 59.7±0.5 10-24cm3
Surface Tension: 50.1±5.0 dyne/cm
Molar Volume: 444.0±5.0 cm3

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