ChemSpider 2D Image | (2S)-2-[(3aS,5Z,13S,14E,16aR)-2,13-Dihydroxy-3a,6,10,14-tetramethyl-3-oxo-3,3a,4,7,8,11,12,13,16,16a-decahydrocyclopenta[15]annulen-1-yl]propyl acetate | C27H40O5

(2S)-2-[(3aS,5Z,13S,14E,16aR)-2,13-Dihydroxy-3a,6,10,14-tetramethyl-3-oxo-3,3a,4,7,8,11,12,13,16,16a-decahydrocyclopenta[15]annulen-1-yl]propyl acetate

  • Molecular FormulaC27H40O5
  • Average mass444.603 Da
  • Monoisotopic mass444.287567 Da
  • ChemSpider ID58131513

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2S)-2-[(3aS,5Z,13S,14E,16aR)-2,13-Dihydroxy-3a,6,10,14-tetramethyl-3-oxo-3,3a,4,7,8,11,12,13,16,16a-decahydrocyclopenta[15]annulen-1-yl]propyl acetate [ACD/IUPAC Name]
(2S)-2-[(3aS,5Z,13S,14E,16aR)-2,13-Dihydroxy-3a,6,10,14-tetramethyl-3-oxo-3,3a,4,7,8,11,12,13,16,16a-decahydrocyclopenta[15]annulen-1-yl]propyl-acetat [German] [ACD/IUPAC Name]
1(3aH)-Cyclopentacyclopentadecenone, 3-[(1S)-2-(acetyloxy)-1-methylethyl]-4,7,8,9,12,13,16,16a-octahydro-2,7-dihydroxy-6,10,14,16a-tetramethyl-, (3aR,5E,7S,14Z,16aS)- [ACD/Index Name]
Acétate de (2S)-2-[(3aS,5Z,13S,14E,16aR)-2,13-dihydroxy-3a,6,10,14-tétraméthyl-3-oxo-3,3a,4,7,8,11,12,13,16,16a-décahydrocyclopenta[15]annulén-1-yl]propyle [French] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 593.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 101.6±6.0 kJ/mol
Flash Point: 190.4±23.6 °C
Index of Refraction: 1.518
Molar Refractivity: 126.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.47
ACD/LogD (pH 5.5): 5.64
ACD/BCF (pH 5.5): 11409.80
ACD/KOC (pH 5.5): 27908.98
ACD/LogD (pH 7.4): 5.63
ACD/BCF (pH 7.4): 11096.38
ACD/KOC (pH 7.4): 27142.33
Polar Surface Area: 84 Å2
Polarizability: 50.1±0.5 10-24cm3
Surface Tension: 38.5±3.0 dyne/cm
Molar Volume: 417.3±3.0 cm3

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