ChemSpider 2D Image | (2S,3S,4S,5R,6S)-6-{[(8R,9S,10R,13S,14S,17R)-13-Ethyl-17-ethynyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy}-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid (non-preferred name) | C27H34O8

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

  • Molecular FormulaC27H34O8
  • Average mass486.554 Da
  • Monoisotopic mass486.225372 Da
  • ChemSpider ID57262500

  • 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-2,3,6,7,8,9,10,11,12,13,14,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy}-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic 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-2,3,6,7,8,9,10,11,12,13,14,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy}-3,4,5-trihydroxytetrahydro-2H-pyran-2-carbonsäur e (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-2,3,6,7,8,9,10,11,12,13,14,17-dodécahydro-1H-cyclopenta[a]phénanthrén-17-yl]oxy}-3,4,5-trihydroxytétrahydro-2H-pyrane-2-car boxylique (non-preferred name) [French] [ACD/IUPAC Name]
GESTODENE GLUCURONIDE

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

Density: 1.4±0.1 g/cm3
Boiling Point: 701.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.0 mmHg at 25°C
Enthalpy of Vaporization: 117.4±6.0 kJ/mol
Flash Point: 234.5±26.4 °C
Index of Refraction: 1.627
Molar Refractivity: 123.9±0.4 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.36
ACD/LogD (pH 5.5): -1.60
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.48
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 134 Å2
Polarizability: 49.1±0.5 10-24cm3
Surface Tension: 69.3±5.0 dyne/cm
Molar Volume: 349.5±5.0 cm3

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