Found 30 results

Search term: MF = 'C_{28}H_{44}O_{9}'
ChemSpider 2D Image | simplexin L | C28H44O9

simplexin L

  • Molecular FormulaC28H44O9
  • Average mass524.644 Da
  • Monoisotopic mass524.298523 Da
  • ChemSpider ID28185100

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(1R,3R,5S,8R,9R,10R,11R,12S,13R,14S,15S)-12,13-Diacetoxy-14-hydroxy-11-isopropyl-3,8,14-trimethyl-4,16-dioxatetracyclo[7.6.1.03,5.010,15]hexadec-8-yl butyrate [ACD/IUPAC Name]
(1R,3R,5S,8R,9R,10R,11R,12S,13R,14S,15S)-12,13-Diacetoxy-14-hydroxy-11-isopropyl-3,8,14-trimethyl-4,16-dioxatetracyclo[7.6.1.03,5.010,15]hexadec-8-ylbutyrat [German] [ACD/IUPAC Name]
Butanoic acid, (1aS,4R,5R,5aR,6R,7S,8R,9S,9aS,10R,11aR)-7,8-bis(acetyloxy)tetradecahydro-9-hydroxy-4,9,11a-trimethyl-6-(1-methylethyl)-5,10-epoxybenzo[5,6]cyclodec[1,2-b]oxiren-4-yl ester [ACD/Index Name]
Butyrate de (1R,3R,5S,8R,9R,10R,11R,12S,13R,14S,15S)-12,13-diacétoxy-14-hydroxy-11-isopropyl-3,8,14-triméthyl-4,16-dioxatétracyclo[7.6.1.03,5.010,15]hexadéc-8-yle [French] [ACD/IUPAC Name]
simplexin L

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

Density: 1.2±0.1 g/cm3
Boiling Point: 574.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 98.8±6.0 kJ/mol
Flash Point: 177.3±23.6 °C
Index of Refraction: 1.526
Molar Refractivity: 133.9±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 3.03
ACD/LogD (pH 5.5): 3.45
ACD/BCF (pH 5.5): 245.11
ACD/KOC (pH 5.5): 1786.13
ACD/LogD (pH 7.4): 3.45
ACD/BCF (pH 7.4): 245.11
ACD/KOC (pH 7.4): 1786.13
Polar Surface Area: 121 Å2
Polarizability: 53.1±0.5 10-24cm3
Surface Tension: 46.4±5.0 dyne/cm
Molar Volume: 436.3±5.0 cm3

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