ChemSpider 2D Image | (1R,2S,5S,6R,7S,9S,10R,11S,12S,13S,15S)-2,6,9,11,13,15-Hexahydroxy-11-isopropyl-1,5,10-trimethyl-8-oxatetracyclo[7.4.1.1~7,10~.0~2,7~]pentadec-12-yl 1H-pyrrole-2-carboxylate | C25H37NO9

(1R,2S,5S,6R,7S,9S,10R,11S,12S,13S,15S)-2,6,9,11,13,15-Hexahydroxy-11-isopropyl-1,5,10-trimethyl-8-oxatetracyclo[7.4.1.17,10.02,7]pentadec-12-yl 1H-pyrrole-2-carboxylate

  • Molecular FormulaC25H37NO9
  • Average mass495.563 Da
  • Monoisotopic mass495.246826 Da
  • ChemSpider ID31114594

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(1R,2S,5S,6R,7S,9S,10R,11S,12S,13S,15S)-2,6,9,11,13,15-Hexahydroxy-11-isopropyl-1,5,10-trimethyl-8-oxatetracyclo[7.4.1.17,10.02,7]pentadec-12-yl 1H-pyrrole-2-carboxylate [ACD/IUPAC Name]
(1R,2S,5S,6R,7S,9S,10R,11S,12S,13S,15S)-2,6,9,11,13,15-Hexahydroxy-11-isopropyl-1,5,10-trimethyl-8-oxatetracyclo[7.4.1.17,10.02,7]pentadec-12-yl-1H-pyrrol-2-carboxylat [German] [ACD/IUPAC Name]
1H-Pyrrole-2-carboxylate de (1R,2S,5S,6R,7S,9S,10R,11S,12S,13S,15S)-2,6,9,11,13,15-hexahydroxy-11-isopropyl-1,5,10-triméthyl-8-oxatétracyclo[7.4.1.17,10.02,7]pentadéc-12-yle [French] [ACD/IUPAC Name]
1H-Pyrrole-2-carboxylic acid, (2S,3R,4S,5S,6S,7R,7aS,10S,11R,11aS,12S)-decahydro-2,4,6,7a,11,12-hexahydroxy-3,7,10-trimethyl-4-(1-methylethyl)-2H-2,7:3,11a-dimethano-1-benzoxonin-5-yl ester [ACD/Index 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: 733.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 112.4±3.0 kJ/mol
Flash Point: 397.5±32.9 °C
Index of Refraction: 1.649
Molar Refractivity: 122.5±0.4 cm3
#H bond acceptors: 10
#H bond donors: 7
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 2.74
ACD/LogD (pH 5.5): 1.80
ACD/BCF (pH 5.5): 13.68
ACD/KOC (pH 5.5): 226.38
ACD/LogD (pH 7.4): 1.80
ACD/BCF (pH 7.4): 13.68
ACD/KOC (pH 7.4): 226.34
Polar Surface Area: 173 Å2
Polarizability: 48.6±0.5 10-24cm3
Surface Tension: 78.9±5.0 dyne/cm
Molar Volume: 336.1±5.0 cm3

Click to predict properties on the Chemicalize site


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