ChemSpider 2D Image | 2-{(2S,2''R,2'''S,2''''S,5R,5'S,5''R,5'''R,5''''R)-5''''-[(1S)-1-Hydroxyethyl]-2,2',2''',2'''',5'-pentamethylicosahydro-2,2':5',2'':5'',2''':5''',2''''-quinquefuran-5-yl}-2-propanol | C30H52O7

2-{(2S,2''R,2'''S,2''''S,5R,5'S,5''R,5'''R,5''''R)-5''''-[(1S)-1-Hydroxyethyl]-2,2',2''',2'''',5'-pentamethylicosahydro-2,2':5',2'':5'',2''':5''',2''''-quinquefuran-5-yl}-2-propanol

  • Molecular FormulaC30H52O7
  • Average mass524.730 Da
  • Monoisotopic mass524.371277 Da
  • ChemSpider ID170589

  • defined stereocentres - 9 of 11 defined stereocentres

More details:

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

[2,2':5',2'':5'',2''':5''',2''''-Quinquefuran]-5,5''''-dimethanol, eicosahydro-α5,α5,α5'''',2,2',2''',2'''',5'-octamethyl-, (α5''''S,2S,2''R,2'''S,2''''S,5R,5'S,5''R,5'''R,5''' 'R)- [ACD/Index Name]
2-{(2S,2''R,2'''S,2''''S,5R,5'S,5''R,5'''R,5''''R)-5''''-[(1S)-1-Hydroxyethyl]-2,2',2''',2'''',5'-pentamethylicosahydro-2,2':5',2'':5'',2''':5''',2''''-quinquefuran-5-yl}-2-propanol [ACD/IUPAC Name]
2-{(2S,2''R,2'''S,2''''S,5R,5'S,5''R,5'''R,5''''R)-5''''-[(1S)-1-Hydroxyethyl]-2,2',2''',2'''',5'-pentamethylicosahydro-2,2':5',2'':5'',2''':5''',2''''-quinquefuran-5-yl}-2-propanol [German] [ACD/IUPAC Name]
2-{(2S,2''R,2'''S,2''''S,5R,5'S,5''R,5'''R,5''''R)-5''''-[(1S)-1-Hydroxyéthyl]-2,2',2''',2'''',5'-pentaméthylicosahydro-2,2':5',2'':5'',2''':5''',2''''-quinquefuran-5-yl}-2-propanol [French] [ACD/IUPAC Name]
172670-58-5 [RN]
glabrescol

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

Density: 1.1±0.1 g/cm3
Boiling Point: 597.3±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 102.1±6.0 kJ/mol
Flash Point: 315.0±25.9 °C
Index of Refraction: 1.519
Molar Refractivity: 141.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 3.28
ACD/LogD (pH 5.5): 3.62
ACD/BCF (pH 5.5): 330.27
ACD/KOC (pH 5.5): 2211.10
ACD/LogD (pH 7.4): 3.62
ACD/BCF (pH 7.4): 330.27
ACD/KOC (pH 7.4): 2211.10
Polar Surface Area: 87 Å2
Polarizability: 56.0±0.5 10-24cm3
Surface Tension: 42.0±3.0 dyne/cm
Molar Volume: 465.9±3.0 cm3

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