ChemSpider 2D Image | (1R,2R,5S,10R,12R,13S,14S,16S)-14-Hydroxy-8-isopropyl-12,16-dimethoxy-2-methyl-15-oxatetracyclo[11.2.1.0~2,10~.0~5,9~]hexadec-8-ene-5-carboxylic acid | C22H34O6

(1R,2R,5S,10R,12R,13S,14S,16S)-14-Hydroxy-8-isopropyl-12,16-dimethoxy-2-methyl-15-oxatetracyclo[11.2.1.02,10.05,9]hexadec-8-ene-5-carboxylic acid

  • Molecular FormulaC22H34O6
  • Average mass394.502 Da
  • Monoisotopic mass394.235535 Da
  • ChemSpider ID23339766

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1R,2R,5S,10R,12R,13S,14S,16S)-14-Hydroxy-8-isopropyl-12,16-dimethoxy-2-methyl-15-oxatetracyclo[11.2.1.02,10.05,9]hexadec-8-en-5-carbonsäure [German] [ACD/IUPAC Name]
(1R,2R,5S,10R,12R,13S,14S,16S)-14-Hydroxy-8-isopropyl-12,16-dimethoxy-2-methyl-15-oxatetracyclo[11.2.1.02,10.05,9]hexadec-8-ene-5-carboxylic acid [ACD/IUPAC Name]
3,6-Methanoindeno[5,4-c]oxocin-8a(2H)-carboxylic acid, 1,3,4,6,6a,7,8,9,10,11b-decahydro-4-hydroxy-2,12-dimethoxy-6a-methyl-11-(1-methylethyl)-, (2R,3S,4S,6R,6aR,8aS,11bR,12S)- [ACD/Index Name]
Acide (1R,2R,5S,10R,12R,13S,14S,16S)-14-hydroxy-8-isopropyl-12,16-diméthoxy-2-méthyl-15-oxatétracyclo[11.2.1.02,10.05,9]hexadéc-8-ène-5-carboxylique [French] [ACD/IUPAC Name]
(2R,3S,4S,6R,6aR,8aS,11bR,12S)-4-hydroxy-2,12-dimethoxy-6a-methyl-11-(propan-2-yl)-1,3,4,6,6a,7,8,9,10,11b-decahydro-3,6-methanoindeno[5,4-c]oxocine-8a(2H)-carboxylic acid
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL469080/
scabronine A

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

Density: 1.2±0.1 g/cm3
Boiling Point: 528.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 92.5±6.0 kJ/mol
Flash Point: 178.1±23.6 °C
Index of Refraction: 1.554
Molar Refractivity: 103.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.78
ACD/LogD (pH 5.5): 1.79
ACD/BCF (pH 5.5): 6.75
ACD/KOC (pH 5.5): 59.42
ACD/LogD (pH 7.4): 0.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 85 Å2
Polarizability: 41.0±0.5 10-24cm3
Surface Tension: 48.6±5.0 dyne/cm
Molar Volume: 322.8±5.0 cm3

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