ChemSpider 2D Image | [(1R,4aS,4bS,10aR,10bS,11S,12aS)-1,11-Dihydroxy-10a,12a-dimethyl-2,8-dioxo-1,2,3,4,4a,4b,5,6,8,10a,10b,11,12,12a-tetradecahydro-1-chrysenyl]methyl dihydrogen phosphate | C21H29O8P

[(1R,4aS,4bS,10aR,10bS,11S,12aS)-1,11-Dihydroxy-10a,12a-dimethyl-2,8-dioxo-1,2,3,4,4a,4b,5,6,8,10a,10b,11,12,12a-tetradecahydro-1-chrysenyl]methyl dihydrogen phosphate

  • Molecular FormulaC21H29O8P
  • Average mass440.424 Da
  • Monoisotopic mass440.160004 Da
  • ChemSpider ID107448206

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

[(1R,4aS,4bS,10aR,10bS,11S,12aS)-1,11-Dihydroxy-10a,12a-dimethyl-2,8-dioxo-1,2,3,4,4a,4b,5,6,8,10a,10b,11,12,12a-tetradecahydro-1-chrysenyl]methyl dihydrogen phosphate [ACD/IUPAC Name]
[(1R,4aS,4bS,10aR,10bS,11S,12aS)-1,11-Dihydroxy-10a,12a-dimethyl-2,8-dioxo-1,2,3,4,4a,4b,5,6,8,10a,10b,11,12,12a-tetradecahydro-1-chrysenyl]methyldihydrogenphosphat [German] [ACD/IUPAC Name]
2,8-Chrysenedione, 1,3,4,4a,4b,5,6,10a,10b,11,12,12a-dodecahydro-1,11-dihydroxy-10a,12a-dimethyl-1-[(phosphonooxy)methyl]-, (1R,4aS,4bS,10aR,10bS,11S,12aS)- [ACD/Index Name]
Dihydrogénophosphate de [(1R,4aS,4bS,10aR,10bS,11S,12aS)-1,11-dihydroxy-10a,12a-diméthyl-2,8-dioxo-1,2,3,4,4a,4b,5,6,8,10a,10b,11,12,12a-tétradécahydro-1-chrysényl]méthyle [French] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 687.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.9 mmHg at 25°C
Enthalpy of Vaporization: 115.2±6.0 kJ/mol
Flash Point: 369.5±34.3 °C
Index of Refraction: 1.612
Molar Refractivity: 105.5±0.4 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.10
ACD/LogD (pH 5.5): -3.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.06
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 151 Å2
Polarizability: 41.8±0.5 10-24cm3
Surface Tension: 69.3±5.0 dyne/cm
Molar Volume: 303.4±5.0 cm3

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