ChemSpider 2D Image | (2R,3aS,5aR,5bR,9S,13S,14R,16aS,16bR)-9-Ethyl-2,13-dihydroxy-14-methyl-2,3,3a,5a,5b,6,9,10,11,12,13,14,16a,16b-tetradecahydro-1H-as-indaceno[3,2-d]oxacyclododecine-7,15-dione | C24H34O5

(2R,3aS,5aR,5bR,9S,13S,14R,16aS,16bR)-9-Ethyl-2,13-dihydroxy-14-methyl-2,3,3a,5a,5b,6,9,10,11,12,13,14,16a,16b-tetradecahydro-1H-as-indaceno[3,2-d]oxacyclododecine-7,15-dione

  • Molecular FormulaC24H34O5
  • Average mass402.524 Da
  • Monoisotopic mass402.240631 Da
  • ChemSpider ID118210217

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(2R,3aS,5aR,5bR,9S,13S,14R,16aS,16bR)-9-Ethyl-2,13-dihydroxy-14-methyl-2,3,3a,5a,5b,6,9,10,11,12,13,14,16a,16b-tetradecahydro-1H-as-indaceno[3,2-d]oxacyclododecine-7,15-dione [ACD/IUPAC Name]
1H-as-Indaceno[3,2-d]oxacyclododecin-7,15-dione, 9-ethyl-2,3,3a,5a,5b,6,9,10,11,12,13,14,16a,16b-tetradecahydro-2,13-dihydroxy-14-methyl-, (2R,3aS,5aR,5bR,9S,13S,14R,16aS,16bR)- [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: 637.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.3 mmHg at 25°C
Enthalpy of Vaporization: 107.9±6.0 kJ/mol
Flash Point: 218.4±25.0 °C
Index of Refraction: 1.570
Molar Refractivity: 109.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.86
ACD/LogD (pH 5.5): 3.11
ACD/BCF (pH 5.5): 137.09
ACD/KOC (pH 5.5): 1178.38
ACD/LogD (pH 7.4): 3.11
ACD/BCF (pH 7.4): 137.09
ACD/KOC (pH 7.4): 1178.38
Polar Surface Area: 84 Å2
Polarizability: 43.4±0.5 10-24cm3
Surface Tension: 50.9±5.0 dyne/cm
Molar Volume: 333.7±5.0 cm3

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