ChemSpider 2D Image | (1S,3aS,5aR,6aR,9aS,10aR,10bR,12aR)-3a-Hydroxy-1-[(4R,5S)-5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-8,8,10a,12a-tetramethyl-1,2,3,3a,5a,6,6a,9a,10,10a,10b,11,12,12a-tetradecahydro -5H-cyclopenta[7,8]phenanthro[2,3-d][1,3]dioxol-5-one | C33H52O7

(1S,3aS,5aR,6aR,9aS,10aR,10bR,12aR)-3a-Hydroxy-1-[(4R,5S)-5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-8,8,10a,12a-tetramethyl-1,2,3,3a,5a,6,6a,9a,10,10a,10b,11,12,12a-tetradecahydro -5H-cyclopenta[7,8]phenanthro[2,3-d][1,3]dioxol-5-one

  • Molecular FormulaC33H52O7
  • Average mass560.762 Da
  • Monoisotopic mass560.371277 Da
  • ChemSpider ID35293823

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(1S,3aS,5aR,6aR,9aS,10aR,10bR,12aR)-3a-Hydroxy-1-[(4R,5S)-5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-8,8,10a,12a-tetramethyl-1,2,3,3a,5a,6,6a,9a,10,10a,10b,11,12,12a-tetradecahydro -5H-cyclopenta[7,8]phenanthro[2,3-d][1,3]dioxol-5-on [German] [ACD/IUPAC Name]
(1S,3aS,5aR,6aR,9aS,10aR,10bR,12aR)-3a-Hydroxy-1-[(4R,5S)-5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-8,8,10a,12a-tetramethyl-1,2,3,3a,5a,6,6a,9a,10,10a,10b,11,12,12a-tetradecahydro -5H-cyclopenta[7,8]phenanthro[2,3-d][1,3]dioxol-5-one [ACD/IUPAC Name]
(1S,3aS,5aR,6aR,9aS,10aR,10bR,12aR)-3a-Hydroxy-1-[(4R,5S)-5-(3-hydroxy-3-méthylbutyl)-2,2,4-triméthyl-1,3-dioxolan-4-yl]-8,8,10a,12a-tétraméthyl-1,2,3,3a,5a,6,6a,9a,10,10a,10b,11,12,12a-tétradécahydro -5H-cyclopenta[7,8]phénanthro[2,3-d][1,3]dioxol-5-one [French] [ACD/IUPAC Name]
5H-Cyclopenta[7,8]phenanthro[2,3-d][1,3]dioxol-5-one, 1,2,3,3a,5a,6,6a,9a,10,10a,10b,11,12,12a-tetradecahydro-3a-hydroxy-1-[(4R,5S)-5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-8,8,1 0a,12a-tetramethyl-, (1S,3aS,5aR,6aR,9aS,10aR,10bR,12aR)- [ACD/Index Name]
[22798-98-7] [RN]
22798-98-7 [RN]
Ecdysterone 2,3:20,22-diacetonide
MFCD20260452

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

Density: 1.2±0.1 g/cm3
Boiling Point: 642.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.3 mmHg at 25°C
Enthalpy of Vaporization: 108.6±6.0 kJ/mol
Flash Point: 196.6±25.0 °C
Index of Refraction: 1.562
Molar Refractivity: 152.4±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 3.67
ACD/LogD (pH 5.5): 3.89
ACD/BCF (pH 5.5): 535.60
ACD/KOC (pH 5.5): 3125.41
ACD/LogD (pH 7.4): 3.89
ACD/BCF (pH 7.4): 535.60
ACD/KOC (pH 7.4): 3125.41
Polar Surface Area: 94 Å2
Polarizability: 60.4±0.5 10-24cm3
Surface Tension: 48.8±5.0 dyne/cm
Molar Volume: 469.8±5.0 cm3

Click to predict properties on the Chemicalize site


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