ChemSpider 2D Image | 5-Hydroxy-2-({(2R,3R,8S,9R,11R)-3,9,11-trimethyl-8-[(2S)-1-oxo-1-(1H-pyrrol-2-yl)-2-propanyl]-1,7-dioxaspiro[5.5]undec-2-yl}methyl)-1,3-benzoxazole-4-carboxylic acid | C28H34N2O7

5-Hydroxy-2-({(2R,3R,8S,9R,11R)-3,9,11-trimethyl-8-[(2S)-1-oxo-1-(1H-pyrrol-2-yl)-2-propanyl]-1,7-dioxaspiro[5.5]undec-2-yl}methyl)-1,3-benzoxazole-4-carboxylic acid

  • Molecular FormulaC28H34N2O7
  • Average mass510.579 Da
  • Monoisotopic mass510.236603 Da
  • ChemSpider ID113950

  • defined stereocentres - 6 of 7 defined stereocentres

More details:

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

4-Benzoxazolecarboxylic acid, 5-hydroxy-2-[[(2R,3R,8S,9R,11R)-3,9,11-trimethyl-8-[(1S)-1-methyl-2-oxo-2-(1H-pyrrol-2-yl)ethyl]-1,7-dioxaspiro[5.5]undec-2-yl]methyl]- [ACD/Index Name]
5-Hydroxy-2-({(2R,3R,8S,9R,11R)-3,9,11-trimethyl-8-[(2S)-1-oxo-1-(1H-pyrrol-2-yl)-2-propanyl]-1,7-dioxaspiro[5.5]undec-2-yl}methyl)-1,3-benzoxazol-4-carbonsäure [German] [ACD/IUPAC Name]
5-Hydroxy-2-({(2R,3R,8S,9R,11R)-3,9,11-trimethyl-8-[(2S)-1-oxo-1-(1H-pyrrol-2-yl)-2-propanyl]-1,7-dioxaspiro[5.5]undec-2-yl}methyl)-1,3-benzoxazole-4-carboxylic acid [ACD/IUPAC Name]
Acide 5-hydroxy-2-({(2R,3R,8S,9R,11R)-3,9,11-triméthyl-8-[(2S)-1-oxo-1-(1H-pyrrol-2-yl)-2-propanyl]-1,7-dioxaspiro[5.5]undéc-2-yl}méthyl)-1,3-benzoxazole-4-carboxylique [French] [ACD/IUPAC Name]
104414-30-4 [RN]
108266-12-2 [RN]
3-Hydroxycezomycin
4-Benzoxazolecarboxylic acid, 5-hydroxy-2-((3,9,11-trimethyl-8-(1-methyl-2-oxo-2-(1H-pyrrol-2-yl)ethyl)-1,7-dioxaspiro(5.5)undec-2-yl)methyl)-, (6S-(6α(2S*,3S*),8β(R*),9β,11α))-
4-Benzoxazolecarboxylic acid, 5-hydroxy-2-((3,9,11-trimethyl-8-(1-methyl-2-oxo-2-2-yl)ethyl)-1,7-dioxaspiro(5.5)undec-2-yl)methyl)-, (6S-(6-α(2S*,3S*),8-β(R*), β(R*),9-bera,11-α))-
AC7230
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AC 7230 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 696.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.1±3.0 kJ/mol
Flash Point: 375.0±30.1 °C
Index of Refraction: 1.625
Molar Refractivity: 134.5±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 5.26
ACD/LogD (pH 5.5): 2.80
ACD/BCF (pH 5.5): 18.65
ACD/KOC (pH 5.5): 50.78
ACD/LogD (pH 7.4): 2.26
ACD/BCF (pH 7.4): 5.32
ACD/KOC (pH 7.4): 14.48
Polar Surface Area: 135 Å2
Polarizability: 53.3±0.5 10-24cm3
Surface Tension: 65.3±5.0 dyne/cm
Molar Volume: 380.6±5.0 cm3

Click to predict properties on the Chemicalize site


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