ChemSpider 2D Image | 2-Methyl-2-propanyl (3R,5S,6E)-7-[(3R,5R,8R,9S,10S,12S,13R,14S)-3-acetoxy-10,13-dimethyl-12-{[(2S)-2-methylbutanoyl]oxy}hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3,5-dihydroxy-6-heptenoate (non -preferred name) | C37H60O8

2-Methyl-2-propanyl (3R,5S,6E)-7-[(3R,5R,8R,9S,10S,12S,13R,14S)-3-acetoxy-10,13-dimethyl-12-{[(2S)-2-methylbutanoyl]oxy}hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3,5-dihydroxy-6-heptenoate (non -preferred name)

  • Molecular FormulaC37H60O8
  • Average mass632.867 Da
  • Monoisotopic mass632.428833 Da
  • ChemSpider ID8207561

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 11 of 12 defined stereocentres

More details:

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

(3R,5S,6E)-7-[(3R,5R,8R,9S,10S,12S,13R,14S)-3-Acétoxy-10,13-diméthyl-12-{[(2S)-2-méthylbutanoyl]oxy}hexadécahydro-1H-cyclopenta[a]phénanthrén-17-yl]-3,5-dihydroxy-6-hepténoate de 2-méthyl-2-propanyle (non-preferred name) [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl (3R,5S,6E)-7-[(3R,5R,8R,9S,10S,12S,13R,14S)-3-acetoxy-10,13-dimethyl-12-{[(2S)-2-methylbutanoyl]oxy}hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3,5-dihydroxy-6-heptenoate (non -preferred name) [ACD/IUPAC Name]
2-Methyl-2-propanyl-(3R,5S,6E)-7-[(3R,5R,8R,9S,10S,12S,13R,14S)-3-acetoxy-10,13-dimethyl-12-{[(2S)-2-methylbutanoyl]oxy}hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3,5-dihydroxy-6-heptenoat (non- preferred name) [German] [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: 679.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.8 mmHg at 25°C
Enthalpy of Vaporization: 114.0±6.0 kJ/mol
Flash Point: 198.0±25.0 °C
Index of Refraction: 1.532
Molar Refractivity: 173.6±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 2
ACD/LogP: 7.82
ACD/LogD (pH 5.5): 6.56
ACD/BCF (pH 5.5): 56609.23
ACD/KOC (pH 5.5): 87841.23
ACD/LogD (pH 7.4): 6.56
ACD/BCF (pH 7.4): 56609.23
ACD/KOC (pH 7.4): 87841.23
Polar Surface Area: 119 Å2
Polarizability: 68.8±0.5 10-24cm3
Surface Tension: 46.3±5.0 dyne/cm
Molar Volume: 560.0±5.0 cm3

Click to predict properties on the Chemicalize site


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