ChemSpider 2D Image | (2S,3S,4S,5R,6S)-6-{[(8R,9S,10R,13S,14S,17R)-13-Ethyl-17-ethynyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy}-3,4,5-trihydroxytetrahydro-2H-pyran-2-c arboxylic acid (non-preferred name) | C27H36O8

(2S,3S,4S,5R,6S)-6-{[(8R,9S,10R,13S,14S,17R)-13-Ethyl-17-ethynyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy}-3,4,5-trihydroxytetrahydro-2H-pyran-2-c arboxylic acid (non-preferred name)

  • Molecular FormulaC27H36O8
  • Average mass488.570 Da
  • Monoisotopic mass488.241028 Da
  • ChemSpider ID77499220

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(2S,3S,4S,5R,6S)-6-{[(8R,9S,10R,13S,14S,17R)-13-Ethyl-17-ethynyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy}-3,4,5-trihydroxytetrahydro-2H-pyran-2-c arboxylic acid (non-preferred name) [ACD/IUPAC Name]
(2S,3S,4S,5R,6S)-6-{[(8R,9S,10R,13S,14S,17R)-17-Ethinyl-13-ethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy}-3,4,5-trihydroxytetrahydro-2H-pyran-2-c arbonsäure (non-preferred name) [German] [ACD/IUPAC Name]
Acide (2S,3S,4S,5R,6S)-6-{[(8R,9S,10R,13S,14S,17R)-13-éthyl-17-éthynyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tétradécahydro-1H-cyclopenta[a]phénanthrén-17-yl]oxy}-3,4,5-trihydroxytétrahydro-2H-pyr ane-2-carboxylique (non-preferred name) [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 694.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.9 mmHg at 25°C
Enthalpy of Vaporization: 116.4±6.0 kJ/mol
Flash Point: 231.1±25.0 °C
Index of Refraction: 1.613
Molar Refractivity: 124.0±0.4 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.60
ACD/LogD (pH 5.5): -1.45
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.34
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 134 Å2
Polarizability: 49.2±0.5 10-24cm3
Surface Tension: 67.5±5.0 dyne/cm
Molar Volume: 356.2±5.0 cm3

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