ChemSpider 2D Image | (2S,4R,4aR,4bR,6aR,12bS,12cS,14aS)-2-(2-Hydroxy-2-propanyl)-4a,12b,12c-trimethyl-3,4,4a,4b,5,6,6a,7,12,12b,12c,13,14,14a-tetradecahydro-2H-chromeno[5',6':6,7]indeno[1,2-b]indol-4-ol | C28H39NO3

(2S,4R,4aR,4bR,6aR,12bS,12cS,14aS)-2-(2-Hydroxy-2-propanyl)-4a,12b,12c-trimethyl-3,4,4a,4b,5,6,6a,7,12,12b,12c,13,14,14a-tetradecahydro-2H-chromeno[5',6':6,7]indeno[1,2-b]indol-4-ol

  • Molecular FormulaC28H39NO3
  • Average mass437.614 Da
  • Monoisotopic mass437.292999 Da
  • ChemSpider ID75581733

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(2S,4R,4aR,4bR,6aR,12bS,12cS,14aS)-2-(2-Hydroxy-2-propanyl)-4a,12b,12c-trimethyl-3,4,4a,4b,5,6,6a,7,12,12b,12c,13,14,14a-tetradecahydro-2H-chromeno[5',6':6,7]indeno[1,2-b]indol-4-ol [German] [ACD/IUPAC Name]
(2S,4R,4aR,4bR,6aR,12bS,12cS,14aS)-2-(2-Hydroxy-2-propanyl)-4a,12b,12c-trimethyl-3,4,4a,4b,5,6,6a,7,12,12b,12c,13,14,14a-tetradecahydro-2H-chromeno[5',6':6,7]indeno[1,2-b]indol-4-ol [ACD/IUPAC Name]
(2S,4R,4aR,4bR,6aR,12bS,12cS,14aS)-2-(2-Hydroxy-2-propanyl)-4a,12b,12c-triméthyl-3,4,4a,4b,5,6,6a,7,12,12b,12c,13,14,14a-tétradécahydro-2H-chroméno[5',6':6,7]indéno[1,2-b]indol-4-ol [French] [ACD/IUPAC Name]
2H-1-Benzopyrano[5',6':6,7]indeno[1,2-b]indole-2-methanol, 3,4,4a,4b,5,6,6a,7,12,12b,12c,13,14,14a-tetradecahydro-4-hydroxy-α,α,4a,12b,12c-pentamethyl-, (2S,4R,4aR,4bR,6aR,12bS,12cS,14aS)- [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: 597.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.5±3.0 kJ/mol
Flash Point: 314.9±30.1 °C
Index of Refraction: 1.614
Molar Refractivity: 127.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.78
ACD/LogD (pH 5.5): 5.44
ACD/BCF (pH 5.5): 7982.41
ACD/KOC (pH 5.5): 21614.15
ACD/LogD (pH 7.4): 5.44
ACD/BCF (pH 7.4): 7982.42
ACD/KOC (pH 7.4): 21614.18
Polar Surface Area: 65 Å2
Polarizability: 50.6±0.5 10-24cm3
Surface Tension: 51.4±3.0 dyne/cm
Molar Volume: 366.4±3.0 cm3

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