ChemSpider 2D Image | (3beta,12beta,14beta,17alpha,20S)-3,8,14,17,20-Pentahydroxypregn-5-en-12-yl (2E)-3-phenylacrylate | C30H40O7

(3β,12β,14β,17α,20S)-3,8,14,17,20-Pentahydroxypregn-5-en-12-yl (2E)-3-phenylacrylate

  • Molecular FormulaC30H40O7
  • Average mass512.634 Da
  • Monoisotopic mass512.277405 Da
  • ChemSpider ID24696241

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(2E)-3-Phénylacrylate de (3β,12β,14β,17α,20S)-3,8,14,17,20-pentahydroxyprégn-5-én-12-yle [French] [ACD/IUPAC Name]
(3β,12β,14β,17α,20S)-3,8,14,17,20-Pentahydroxypregn-5-en-12-yl (2E)-3-phenylacrylate [ACD/IUPAC Name]
(3β,12β,14β,17α,20S)-3,8,14,17,20-Pentahydroxypregn-5-en-12-yl-(2E)-3-phenylacrylat [German] [ACD/IUPAC Name]
2-Propenoic acid, 3-phenyl-, (3β,12β,14β,17α,20S)-3,8,14,17,20-pentahydroxypregn-5-en-12-yl ester, (2E)- [ACD/Index Name]
[(3S,8S,9R,10R,12R,13R,14R,17S)-3,8,14,17-tetrahydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3-phenylprop-2-enoate
12-O-cinnamoylsarcostin
27526-87-0 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL473042/
Penupogenin

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

Density: 1.3±0.1 g/cm3
Boiling Point: 676.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.3±3.0 kJ/mol
Flash Point: 218.2±25.0 °C
Index of Refraction: 1.638
Molar Refractivity: 138.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 3.30
ACD/LogD (pH 5.5): 3.15
ACD/BCF (pH 5.5): 144.94
ACD/KOC (pH 5.5): 1226.30
ACD/LogD (pH 7.4): 3.15
ACD/BCF (pH 7.4): 144.94
ACD/KOC (pH 7.4): 1226.29
Polar Surface Area: 127 Å2
Polarizability: 55.0±0.5 10-24cm3
Surface Tension: 66.5±5.0 dyne/cm
Molar Volume: 386.1±5.0 cm3

Click to predict properties on the Chemicalize site


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