ChemSpider 2D Image | (1R,3S,5Z)-5-[(2E)-2-{(1R,3aS,7aR)-1-[(2R)-1-{[3-(2-Hydroxy-2-propanyl)phenyl]sulfanyl}-2-propanyl]-7a-methyloctahydro-4H-inden-4-ylidene}ethylidene]-4-methylene-1,3-cyclohexanediol (non-preferred nam e) | C31H44O3S

(1R,3S,5Z)-5-[(2E)-2-{(1R,3aS,7aR)-1-[(2R)-1-{[3-(2-Hydroxy-2-propanyl)phenyl]sulfanyl}-2-propanyl]-7a-methyloctahydro-4H-inden-4-ylidene}ethylidene]-4-methylene-1,3-cyclohexanediol (non-preferred nam e)

  • Molecular FormulaC31H44O3S
  • Average mass496.744 Da
  • Monoisotopic mass496.301117 Da
  • ChemSpider ID24823361

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(1R,3S,5Z)-5-[(2E)-2-{(1R,3aS,7aR)-1-[(2R)-1-{[3-(2-Hydroxy-2-propanyl)phenyl]sulfanyl}-2-propanyl]-7a-methyloctahydro-4H-inden-4-yliden}ethyliden]-4-methylen-1,3-cyclohexandiol [German] [ACD/IUPAC Name]
(1R,3S,5Z)-5-[(2E)-2-{(1R,3aS,7aR)-1-[(2R)-1-{[3-(2-Hydroxy-2-propanyl)phenyl]sulfanyl}-2-propanyl]-7a-methyloctahydro-4H-inden-4-ylidene}ethylidene]-4-methylene-1,3-cyclohexanediol (non-preferred nam e) [ACD/IUPAC Name]
(1R,3S,5Z)-5-[(2E)-2-{(1R,3aS,7aR)-1-[(2R)-1-{[3-(2-Hydroxy-2-propanyl)phényl]sulfanyl}-2-propanyl]-7a-méthyloctahydro-4H-indén-4-ylidène}éthylidène]-4-méthylène-1,3-cyclohexanediol (non-preferred nam e) [French] [ACD/IUPAC Name]
1,3-Cyclohexanediol, 4-methylene-5-[(2E)-2-[(1R,3aS,7aR)-octahydro-1-[(1R)-2-[[3-(1-hydroxy-1-methylethyl)phenyl]thio]-1-methylethyl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-, (1R,3S,5Z)- [ACD/Index Name]
(5Z,7E)-(1S,3R)-23-aza-23-[3-(1-hydroxy-1-methylethyl)-phenyl]-24,25,26,27-tetranor-9,10-seco-5,7,10(19)-cholestatriene-1,3-diol
GS 1500

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

Density: 1.2±0.1 g/cm3
Boiling Point: 656.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.6±3.0 kJ/mol
Flash Point: 317.7±30.2 °C
Index of Refraction: 1.601
Molar Refractivity: 147.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.76
ACD/LogD (pH 5.5): 6.33
ACD/BCF (pH 5.5): 38222.30
ACD/KOC (pH 5.5): 66314.07
ACD/LogD (pH 7.4): 6.33
ACD/BCF (pH 7.4): 38222.30
ACD/KOC (pH 7.4): 66314.07
Polar Surface Area: 86 Å2
Polarizability: 58.6±0.5 10-24cm3
Surface Tension: 51.2±5.0 dyne/cm
Molar Volume: 431.4±5.0 cm3

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