ChemSpider 2D Image | (3S,6R,8S,9R,10R,13R,14S,15R,16R,17R)-3-[(4,5-Dihydroxy-3-methoxytetrahydro-2H-pyran-2-yl)oxy]-17-[(2R,3E)-7-hydroxy-5-methyl-3-hepten-2-yl]-10,13-dimethyl-1,2,3,6,7,9,10,11,12,13,14,15,16,17-tetradec
ahydro-8H-cyclopenta[a]phenanthrene-6,8,15,16-tetrol | C33H54O10

(3S,6R,8S,9R,10R,13R,14S,15R,16R,17R)-3-[(4,5-Dihydroxy-3-methoxytetrahydro-2H-pyran-2-yl)oxy]-17-[(2R,3E)-7-hydroxy-5-methyl-3-hepten-2-yl]-10,13-dimethyl-1,2,3,6,7,9,10,11,12,13,14,15,16,17-tetradec ahydro-8H-cyclopenta[a]phenanthrene-6,8,15,16-tetrol

  • Molecular FormulaC33H54O10
  • Average mass610.776 Da
  • Monoisotopic mass610.371704 Da
  • ChemSpider ID29216769
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 11 of 16 defined stereocentres


More details:






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

(3S,6R,8S,9R,10R,13R,14S,15R,16R,17R)-3-[(4,5-Dihydroxy-3-methoxytetrahydro-2H-pyran-2-yl)oxy]-17-[(2R,3E)-7-hydroxy-5-methyl-3-hepten-2-yl]-10,13-dimethyl-1,2,3,6,7,9,10,11,12,13,14,15,16,17-tetradec ahydro-8H-cyclopenta[a]phenanthren-6,8,15,16-tetrol [German] [ACD/IUPAC Name]
(3S,6R,8S,9R,10R,13R,14S,15R,16R,17R)-3-[(4,5-Dihydroxy-3-methoxytetrahydro-2H-pyran-2-yl)oxy]-17-[(2R,3E)-7-hydroxy-5-methyl-3-hepten-2-yl]-10,13-dimethyl-1,2,3,6,7,9,10,11,12,13,14,15,16,17-tetradec ahydro-8H-cyclopenta[a]phenanthrene-6,8,15,16-tetrol [ACD/IUPAC Name]
(3S,6R,8S,9R,10R,13R,14S,15R,16R,17R)-3-[(4,5-Dihydroxy-3-méthoxytétrahydro-2H-pyran-2-yl)oxy]-17-[(2R,3E)-7-hydroxy-5-méthyl-3-heptén-2-yl]-10,13-diméthyl-1,2,3,6,7,9,10,11,12,13,14,15,16,17-tétradéc ahydro-8H-cyclopenta[a]phénanthrène-6,8,15,16-tétrol [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 770.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.0 mmHg at 25°C
Enthalpy of Vaporization: 127.9±6.0 kJ/mol
Flash Point: 419.9±32.9 °C
Index of Refraction: 1.599
Molar Refractivity: 159.9±0.4 cm3
#H bond acceptors: 10
#H bond donors: 7
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 2.28
ACD/LogD (pH 5.5): 1.78
ACD/BCF (pH 5.5): 13.21
ACD/KOC (pH 5.5): 220.73
ACD/LogD (pH 7.4): 1.78
ACD/BCF (pH 7.4): 13.21
ACD/KOC (pH 7.4): 220.73
Polar Surface Area: 169 Å2
Polarizability: 63.4±0.5 10-24cm3
Surface Tension: 63.1±5.0 dyne/cm
Molar Volume: 467.9±5.0 cm3

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