ChemSpider 2D Image | (1aR,1bR,3S,5aR,5bS,7aS,8S,8aS,9aS,9bS,9cR,9dR)-8-[3-Hydroxy(1,1,2,2-~2~H_4_)propyl]-5a,7a-dimethyloctadecahydro-1bH-cyclopropa[4,5]cyclopenta[1,2-a]cyclopropa[l]phenanthrene-1b,3,8-triol | C24H34D4O4

(1aR,1bR,3S,5aR,5bS,7aS,8S,8aS,9aS,9bS,9cR,9dR)-8-[3-Hydroxy(1,1,2,2-2H4)propyl]-5a,7a-dimethyloctadecahydro-1bH-cyclopropa[4,5]cyclopenta[1,2-a]cyclopropa[l]phenanthrene-1b,3,8-triol

  • Molecular FormulaC24H34D4O4
  • Average mass394.581 Da
  • Monoisotopic mass394.302124 Da
  • ChemSpider ID58783719

  • defined stereocentres - 12 of 12 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

(1aR,1bR,3S,5aR,5bS,7aS,8S,8aS,9aS,9bS,9cR,9dR)-8-[3-Hydroxy(1,1,2,2-2H4)propyl]-5a,7a-dimethyloctadecahydro-1bH-cyclopropa[4,5]cyclopenta[1,2-a]cyclopropa[l]phenanthren-1b,3,8-triol [German] [ACD/IUPAC Name]
(1aR,1bR,3S,5aR,5bS,7aS,8S,8aS,9aS,9bS,9cR,9dR)-8-[3-Hydroxy(1,1,2,2-2H4)propyl]-5a,7a-dimethyloctadecahydro-1bH-cyclopropa[4,5]cyclopenta[1,2-a]cyclopropa[l]phenanthrene-1b,3,8-triol [ACD/IUPAC Name]
(1aR,1bR,3S,5aR,5bS,7aS,8S,8aS,9aS,9bS,9cR,9dR)-8-[3-Hydroxy(1,1,2,2-2H4)propyl]-5a,7a-diméthyloctadécahydro-1bH-cyclopropa[4,5]cyclopenta[1,2-a]cyclopropa[l]phénanthrène-1b,3,8-triol [French] [ACD/IUPAC Name]
1bH-Cyclopropa[4,5]cyclopenta[1,2-a]cyclopropa[l]phenanthrene-1b,3,8-triol, octadecahydro-8-(3-hydroxypropyl-1,1,2,2-d4)-5a,7a-dimethyl-, (1aR,1bR,3S,5aR,5bS,7aS,8S,8aS,9aS,9bS,9cR,9dR)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 545.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 94.8±6.0 kJ/mol
Flash Point: 242.0±24.7 °C
Index of Refraction: 1.614
Molar Refractivity: 107.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.16
ACD/LogD (pH 5.5): 2.42
ACD/BCF (pH 5.5): 40.42
ACD/KOC (pH 5.5): 491.57
ACD/LogD (pH 7.4): 2.42
ACD/BCF (pH 7.4): 40.42
ACD/KOC (pH 7.4): 491.57
Polar Surface Area: 81 Å2
Polarizability: 42.5±0.5 10-24cm3
Surface Tension: 60.6±3.0 dyne/cm
Molar Volume: 307.4±3.0 cm3

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