ChemSpider 2D Image | (1S,3aS,5aR,6aR,9aS,10aR,10bR,11R,12aR)-3a,11-Dihydroxy-8,8,10a,12a-tetramethyl-1-[(4R,5R)-2,2,4-trimethyl-5-(3-methylbutyl)-1,3-dioxolan-4-yl]-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,11R,12aR)-3a,11-Dihydroxy-8,8,10a,12a-tetramethyl-1-[(4R,5R)-2,2,4-trimethyl-5-(3-methylbutyl)-1,3-dioxolan-4-yl]-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 ID10183778

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(1S,3aS,5aR,6aR,9aS,10aR,10bR,11R,12aR)-3a,11-Dihydroxy-8,8,10a,12a-tetramethyl-1-[(4R,5R)-2,2,4-trimethyl-5-(3-methylbutyl)-1,3-dioxolan-4-yl]-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,11R,12aR)-3a,11-Dihydroxy-8,8,10a,12a-tetramethyl-1-[(4R,5R)-2,2,4-trimethyl-5-(3-methylbutyl)-1,3-dioxolan-4-yl]-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,11R,12aR)-3a,11-Dihydroxy-8,8,10a,12a-tétraméthyl-1-[(4R,5R)-2,2,4-triméthyl-5-(3-méthylbutyl)-1,3-dioxolan-4-yl]-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,11-dihydroxy-8,8,10a,12a-tetramethyl-1-[(4R,5R)-2,2,4-trimethyl-5-(3-methylbutyl)-1,3-d ioxolan-4-yl]-, (1S,3aS,5aR,6aR,9aS,10aR,10bR,11R,12aR)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 643.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.3 mmHg at 25°C
Enthalpy of Vaporization: 108.7±6.0 kJ/mol
Flash Point: 196.9±25.0 °C
Index of Refraction: 1.561
Molar Refractivity: 152.3±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 4.69
ACD/LogD (pH 5.5): 4.35
ACD/BCF (pH 5.5): 1192.48
ACD/KOC (pH 5.5): 5542.72
ACD/LogD (pH 7.4): 4.35
ACD/BCF (pH 7.4): 1192.48
ACD/KOC (pH 7.4): 5542.72
Polar Surface Area: 94 Å2
Polarizability: 60.4±0.5 10-24cm3
Surface Tension: 48.4±5.0 dyne/cm
Molar Volume: 470.6±5.0 cm3

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