ChemSpider 2D Image | 29-hydroxystelliferin A | C32H48O5

29-hydroxystelliferin A

  • Molecular FormulaC32H48O5
  • Average mass512.721 Da
  • Monoisotopic mass512.350159 Da
  • ChemSpider ID8895898

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(3Z,3aS,5aR,6S,7S,9aR,9bS)-3-[(3E,5E,7S)-7-Hydroxy-6,10-dimethyl-3,5,9-undecatrien-2-yliden]-6-(hydroxymethyl)-3a,6,9a-trimethyl-2-oxododecahydro-1H-cyclopenta[a]naphthalin-7-yl-acetat [German] [ACD/IUPAC Name]
(3Z,3aS,5aR,6S,7S,9aR,9bS)-3-[(3E,5E,7S)-7-Hydroxy-6,10-dimethyl-3,5,9-undecatrien-2-ylidene]-6-(hydroxymethyl)-3a,6,9a-trimethyl-2-oxododecahydro-1H-cyclopenta[a]naphthalen-7-yl acetate [ACD/IUPAC Name]
29-hydroxystelliferin A
2H-Benz[e]inden-2-one, 7-(acetyloxy)dodecahydro-6-(hydroxymethyl)-3-[(2E,4E,6S)-6-hydroxy-1,5,9-trimethyl-2,4,8-decatrien-1-ylidene]-3a,6,9a-trimethyl-, (3Z,3aS,5aR,6S,7S,9aR,9bS)- [ACD/Index Name]
Acétate de (3Z,3aS,5aR,6S,7S,9aR,9bS)-3-[(3E,5E,7S)-7-hydroxy-6,10-diméthyl-3,5,9-undécatrién-2-ylidène]-6-(hydroxyméthyl)-3a,6,9a-triméthyl-2-oxododécahydro-1H-cyclopenta[a]naphtalén-7-yle [French] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL474075/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 637.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.3 mmHg at 25°C
Enthalpy of Vaporization: 107.8±6.0 kJ/mol
Flash Point: 196.3±25.0 °C
Index of Refraction: 1.547
Molar Refractivity: 147.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 5.74
ACD/LogD (pH 5.5): 6.02
ACD/BCF (pH 5.5): 22176.37
ACD/KOC (pH 5.5): 44913.23
ACD/LogD (pH 7.4): 6.02
ACD/BCF (pH 7.4): 22176.37
ACD/KOC (pH 7.4): 44913.23
Polar Surface Area: 84 Å2
Polarizability: 58.6±0.5 10-24cm3
Surface Tension: 44.7±5.0 dyne/cm
Molar Volume: 465.7±5.0 cm3

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