ChemSpider 2D Image | Methyl (3S)-3-[(1S)-1-{(1S,3R,9S,10R,13R,14R,17R)-1,3-bis[(methoxycarbonyl)oxy]-10,13-dimethyl-2,3,4,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl}ethyl]heptanoate (non-prefe rred name) | C33H50O8

Methyl (3S)-3-[(1S)-1-{(1S,3R,9S,10R,13R,14R,17R)-1,3-bis[(methoxycarbonyl)oxy]-10,13-dimethyl-2,3,4,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl}ethyl]heptanoate (non-prefe rred name)

  • Molecular FormulaC33H50O8
  • Average mass574.745 Da
  • Monoisotopic mass574.350586 Da
  • ChemSpider ID8778596

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(3S)-3-[(1S)-1-{(1S,3R,9S,10R,13R,14R,17R)-1,3-Bis[(méthoxycarbonyl)oxy]-10,13-diméthyl-2,3,4,9,10,11,12,13,14,15,16,17-dodécahydro-1H-cyclopenta[a]phénanthrén-17-yl}éthyl]heptanoate de méthyle (non-p referred name) [French] [ACD/IUPAC Name]
Methyl (3S)-3-[(1S)-1-{(1S,3R,9S,10R,13R,14R,17R)-1,3-bis[(methoxycarbonyl)oxy]-10,13-dimethyl-2,3,4,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl}ethyl]heptanoate (non-prefe rred name) [ACD/IUPAC Name]
Methyl-(3S)-3-[(1S)-1-{(1S,3R,9S,10R,13R,14R,17R)-1,3-bis[(methoxycarbonyl)oxy]-10,13-dimethyl-2,3,4,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl}ethyl]heptanoat (non-prefer red 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: 656.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.7±3.0 kJ/mol
Flash Point: 270.5±31.5 °C
Index of Refraction: 1.527
Molar Refractivity: 155.0±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 2
ACD/LogP: 8.53
ACD/LogD (pH 5.5): 7.65
ACD/BCF (pH 5.5): 381305.50
ACD/KOC (pH 5.5): 344071.16
ACD/LogD (pH 7.4): 7.65
ACD/BCF (pH 7.4): 381305.50
ACD/KOC (pH 7.4): 344071.16
Polar Surface Area: 97 Å2
Polarizability: 61.4±0.5 10-24cm3
Surface Tension: 43.9±5.0 dyne/cm
Molar Volume: 504.1±5.0 cm3

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