ChemSpider 2D Image | (3aR,5Z,7S,14E,16aS)-2,7-Dihydroxy-3-[(2S)-1-hydroxy-2-propanyl]-6,10,14,16a-tetramethyl-4,7,8,9,12,13,16,16a-octahydrocyclopenta[15]annulen-1(3aH)-one | C25H38O4

(3aR,5Z,7S,14E,16aS)-2,7-Dihydroxy-3-[(2S)-1-hydroxy-2-propanyl]-6,10,14,16a-tetramethyl-4,7,8,9,12,13,16,16a-octahydrocyclopenta[15]annulen-1(3aH)-one

  • Molecular FormulaC25H38O4
  • Average mass402.567 Da
  • Monoisotopic mass402.277008 Da
  • ChemSpider ID74093267

  • 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

(3aR,5Z,7S,14E,16aS)-2,7-Dihydroxy-3-[(2S)-1-hydroxy-2-propanyl]-6,10,14,16a-tetramethyl-4,7,8,9,12,13,16,16a-octahydrocyclopenta[15]annulen-1(3aH)-on [German] [ACD/IUPAC Name]
(3aR,5Z,7S,14E,16aS)-2,7-Dihydroxy-3-[(2S)-1-hydroxy-2-propanyl]-6,10,14,16a-tetramethyl-4,7,8,9,12,13,16,16a-octahydrocyclopenta[15]annulen-1(3aH)-one [ACD/IUPAC Name]
(3aR,5Z,7S,14E,16aS)-2,7-Dihydroxy-3-[(2S)-1-hydroxy-2-propanyl]-6,10,14,16a-tétraméthyl-4,7,8,9,12,13,16,16a-octahydrocyclopenta[15]annulén-1(3aH)-one [French] [ACD/IUPAC Name]
1(3aH)-Cyclopentacyclopentadecenone, 4,7,8,9,12,13,16,16a-octahydro-2,7-dihydroxy-3-[(1S)-2-hydroxy-1-methylethyl]-6,10,14,16a-tetramethyl-, (3aR,5Z,7S,14E,16aS)- [ACD/Index 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: 580.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 99.7±6.0 kJ/mol
Flash Point: 318.9±26.6 °C
Index of Refraction: 1.530
Molar Refractivity: 116.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.58
ACD/LogD (pH 5.5): 4.84
ACD/BCF (pH 5.5): 2823.19
ACD/KOC (pH 5.5): 10270.67
ACD/LogD (pH 7.4): 4.83
ACD/BCF (pH 7.4): 2758.85
ACD/KOC (pH 7.4): 10036.61
Polar Surface Area: 78 Å2
Polarizability: 46.3±0.5 10-24cm3
Surface Tension: 39.9±3.0 dyne/cm
Molar Volume: 378.3±3.0 cm3

Click to predict properties on the Chemicalize site


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