ChemSpider 2D Image | (1S,2S,3R,4R,9R,11S,12S,14R,17S)-1-Hydroxy-17-{[(2R,3S)-2-hydroxy-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-3-phenylpropanoyl]oxy}-4,12,16,19,19-pentamethyl-11,14-bis[(~2~H_3_)methyloxy]-6,13-diox o-5,8-dioxatetracyclo[13.3.1.0~3,12~.0~4,9~]nonadec-15-en-2-yl benzoate | C45H51D6NO14

(1S,2S,3R,4R,9R,11S,12S,14R,17S)-1-Hydroxy-17-{[(2R,3S)-2-hydroxy-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-3-phenylpropanoyl]oxy}-4,12,16,19,19-pentamethyl-11,14-bis[(2H3)methyloxy]-6,13-diox o-5,8-dioxatetracyclo[13.3.1.03,12.04,9]nonadec-15-en-2-yl benzoate

  • Molecular FormulaC45H51D6NO14
  • Average mass841.969 Da
  • Monoisotopic mass841.415588 Da
  • ChemSpider ID114392886

  • defined stereocentres - 11 of 11 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

(1S,2S,3R,4R,9R,11S,12S,14R,17S)-1-Hydroxy-17-{[(2R,3S)-2-hydroxy-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-3-phenylpropanoyl]oxy}-4,12,16,19,19-pentamethyl-11,14-bis[(2H3)methyloxy]-6,13-diox o-5,8-dioxatetracyclo[13.3.1.03,12.04,9]nonadec-15-en-2-yl benzoate [ACD/IUPAC Name]
(1S,2S,3R,4R,9R,11S,12S,14R,17S)-1-Hydroxy-17-{[(2R,3S)-2-hydroxy-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-3-phenylpropanoyl]oxy}-4,12,16,19,19-pentamethyl-11,14-bis[(2H3)methyloxy]-6,13-diox o-5,8-dioxatetracyclo[13.3.1.03,12.04,9]nonadec-15-en-2-yl-benzoat [German] [ACD/IUPAC Name]
Benzenepropanoic acid, β-[[(1,1-dimethylethoxy)carbonyl]amino]-α-hydroxy-, (4aR,6S,6aS,8R,11S,13S,14S,14aR,14bR)-14-(benzoyloxy)-2,3,4a,5,6,6a,7,8,11,12,13,14,14a,14b-tetradecahydro-13-hydroxy- 6a,10,14b,15,15-pentamethyl-6,8-bis(methyl-d3-oxy)-2,7-dioxo-9,13-methanocyclodeca[3,4]benzo[1,2-b]-1,4-dioxin-11-yl ester, (αR,βS)- [ACD/Index Name]
Benzoate de (1S,2S,3R,4R,9R,11S,12S,14R,17S)-1-hydroxy-17-{[(2R,3S)-2-hydroxy-3-({[(2-méthyl-2-propanyl)oxy]carbonyl}amino)-3-phénylpropanoyl]oxy}-4,12,16,19,19-pentaméthyl-11,14-bis[(2H3)méthylox y]-6,13-dioxo-5,8-dioxatétracyclo[13.3.1.03,12.04,9]nonadéc-15-én-2-yle [French] [ACD/IUPAC 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: 906.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 138.1±3.0 kJ/mol
Flash Point: 502.1±34.3 °C
Index of Refraction: 1.592
Molar Refractivity: 214.9±0.4 cm3
#H bond acceptors: 15
#H bond donors: 3
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: 6.60
ACD/LogD (pH 5.5): 6.33
ACD/BCF (pH 5.5): 37979.38
ACD/KOC (pH 5.5): 66012.09
ACD/LogD (pH 7.4): 6.33
ACD/BCF (pH 7.4): 37969.79
ACD/KOC (pH 7.4): 65995.42
Polar Surface Area: 202 Å2
Polarizability: 85.2±0.5 10-24cm3
Surface Tension: 58.7±5.0 dyne/cm
Molar Volume: 635.1±5.0 cm3

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