ChemSpider 2D Image | (1S,2R,6R,7R,8R,9R,12S,13R,14S)-12,13,14-Trihydroxy-6-isopropyl-9,13-dimethyl-3-methylene-15-oxatricyclo[6.6.1.0~2,7~]pentadec-9-yl butyrate | C24H40O6

(1S,2R,6R,7R,8R,9R,12S,13R,14S)-12,13,14-Trihydroxy-6-isopropyl-9,13-dimethyl-3-methylene-15-oxatricyclo[6.6.1.02,7]pentadec-9-yl butyrate

  • Molecular FormulaC24H40O6
  • Average mass424.571 Da
  • Monoisotopic mass424.282501 Da
  • ChemSpider ID23327317

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(1S,2R,6R,7R,8R,9R,12S,13R,14S)-12,13,14-Trihydroxy-6-isopropyl-9,13-dimethyl-3-methylen-15-oxatricyclo[6.6.1.02,7]pentadec-9-ylbutyrat [German] [ACD/IUPAC Name]
(1S,2R,6R,7R,8R,9R,12S,13R,14S)-12,13,14-Trihydroxy-6-isopropyl-9,13-dimethyl-3-methylene-15-oxatricyclo[6.6.1.02,7]pentadec-9-yl butyrate [ACD/IUPAC Name]
Butanoic acid, (4R,4aR,5R,6R,9S,10R,11S,12S,12aR)-tetradecahydro-9,10,11-trihydroxy-6,10-dimethyl-1-methylene-4-(1-methylethyl)-5,12-epoxybenzocyclodecen-6-yl ester [ACD/Index Name]
Butyrate de (1S,2R,6R,7R,8R,9R,12S,13R,14S)-12,13,14-trihydroxy-6-isopropyl-9,13-diméthyl-3-méthylène-15-oxatricyclo[6.6.1.02,7]pentadéc-9-yle [French] [ACD/IUPAC Name]
(4R,4aR,5R,6R,9S,10R,11S,12S,12aR)-9,10,11-trihydroxy-6,10-dimethyl-1-methylidene-4-(propan-2-yl)tetradecahydro-5,12-epoxybenzo[10]annulen-6-yl butanoate
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL513733/
litophynol B

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

Density: 1.2±0.1 g/cm3
Boiling Point: 519.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 91.1±6.0 kJ/mol
Flash Point: 166.1±23.6 °C
Index of Refraction: 1.536
Molar Refractivity: 114.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.80
ACD/LogD (pH 5.5): 4.29
ACD/BCF (pH 5.5): 1073.57
ACD/KOC (pH 5.5): 5141.23
ACD/LogD (pH 7.4): 4.29
ACD/BCF (pH 7.4): 1073.57
ACD/KOC (pH 7.4): 5141.23
Polar Surface Area: 96 Å2
Polarizability: 45.4±0.5 10-24cm3
Surface Tension: 46.7±5.0 dyne/cm
Molar Volume: 367.8±5.0 cm3

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