ChemSpider 2D Image | (1S,2R,4aS,4bR,6aR,7R,8R,9R,10aR,10bS)-1,9-Dihydroxy-7-(hydroxymethyl)-3',3',4b,7,10a-pentamethyl-3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11-tetradecahydro-1H-spiro[chrysene-2,1'-cyclopentan]-8-yl (2E)-3-(4 -hydroxy-3-methoxyphenyl)acrylate | C38H54O7

(1S,2R,4aS,4bR,6aR,7R,8R,9R,10aR,10bS)-1,9-Dihydroxy-7-(hydroxymethyl)-3',3',4b,7,10a-pentamethyl-3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11-tetradecahydro-1H-spiro[chrysene-2,1'-cyclopentan]-8-yl (2E)-3-(4 -hydroxy-3-methoxyphenyl)acrylate

  • Molecular FormulaC38H54O7
  • Average mass622.831 Da
  • Monoisotopic mass622.386963 Da
  • ChemSpider ID28515905

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(1S,2R,4aS,4bR,6aR,7R,8R,9R,10aR,10bS)-1,9-Dihydroxy-7-(hydroxymethyl)-3',3',4b,7,10a-pentamethyl-3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11-tetradecahydro-1H-spiro[chrysene-2,1'-cyclopentan]-8-yl (2E)-3-(4 -hydroxy-3-methoxyphenyl)acrylate [ACD/IUPAC Name]
(1S,2R,4aS,4bR,6aR,7R,8R,9R,10aR,10bS)-1,9-Dihydroxy-7-(hydroxymethyl)-3',3',4b,7,10a-pentamethyl-3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11-tetradecahydro-1H-spiro[chrysene-2,1'-cyclopentan]-8-yl-(2E)-3-(4 -hydroxy-3-methoxyphenyl)acrylat [German] [ACD/IUPAC Name]
(2E)-3-(4-Hydroxy-3-méthoxyphényl)acrylate de (1S,2R,4aS,4bR,6aR,7R,8R,9R,10aR,10bS)-1,9-dihydroxy-7-(hydroxyméthyl)-3',3',4b,7,10a-pentaméthyl-3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11-tétradécahydro-1H-s piro[chrysene-2,1'-cyclopentan]-8-yle [French] [ACD/IUPAC Name]
2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, (1S,2R,4aS,4bR,6aR,7R,8R,9R,10aR,10bS)-3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11-tetradecahydro-1,9-dihydroxy-7-(hydroxymethyl)-3',3',4b,7,10a-pentamethyls piro[chrysene-2(1H),1'-cyclopentan]-8-yl ester, (2E)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 741.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 113.5±3.0 kJ/mol
Flash Point: 224.8±26.4 °C
Index of Refraction: 1.605
Molar Refractivity: 173.9±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 7.28
ACD/LogD (pH 5.5): 7.21
ACD/BCF (pH 5.5): 176546.67
ACD/KOC (pH 5.5): 198276.50
ACD/LogD (pH 7.4): 7.20
ACD/BCF (pH 7.4): 175748.50
ACD/KOC (pH 7.4): 197380.09
Polar Surface Area: 116 Å2
Polarizability: 69.0±0.5 10-24cm3
Surface Tension: 57.4±5.0 dyne/cm
Molar Volume: 504.7±5.0 cm3

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