ChemSpider 2D Image | (1R,8R,10S,15S,22R,29S)-9,30-Dioxa-11,25-diazapentacyclo[20.6.2.2~8,11~.0~10,15~.0~25,29~]dotriacontan-1-ol | C28H50N2O3

(1R,8R,10S,15S,22R,29S)-9,30-Dioxa-11,25-diazapentacyclo[20.6.2.28,11.010,15.025,29]dotriacontan-1-ol

  • Molecular FormulaC28H50N2O3
  • Average mass462.708 Da
  • Monoisotopic mass462.382141 Da
  • ChemSpider ID24718067

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(1R,8R,10S,15S,22R,29S)-9,30-Dioxa-11,25-diazapentacyclo[20.6.2.28,11.010,15.025,29]dotriacontan-1-ol [German] [ACD/IUPAC Name]
(1R,8R,10S,15S,22R,29S)-9,30-Dioxa-11,25-diazapentacyclo[20.6.2.28,11.010,15.025,29]dotriacontan-1-ol [ACD/IUPAC Name]
(1R,8R,10S,15S,22R,29S)-9,30-Dioxa-11,25-diazapentacyclo[20.6.2.28,11.010,15.025,29]dotriacontan-1-ol [French] [ACD/IUPAC Name]
5H,17H-1,23:11,13-Diethano-2H,14H-[1,11]dioxacycloeicosino[10,9-b:20,19-b']dipyridin-4a(24aH)-ol, octadecahydro-, (4aR,11R,12aS,16aS,23R,24aS)- [ACD/Index Name]
(+)-DEMETHYLXESTOSPONGIN B
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL518563/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 595.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 101.9±6.0 kJ/mol
Flash Point: 314.0±30.1 °C
Index of Refraction: 1.554
Molar Refractivity: 134.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 8.09
ACD/LogD (pH 5.5): 4.24
ACD/BCF (pH 5.5): 189.36
ACD/KOC (pH 5.5): 210.70
ACD/LogD (pH 7.4): 6.85
ACD/BCF (pH 7.4): 77554.75
ACD/KOC (pH 7.4): 86292.34
Polar Surface Area: 45 Å2
Polarizability: 53.2±0.5 10-24cm3
Surface Tension: 47.9±5.0 dyne/cm
Molar Volume: 418.5±5.0 cm3

Click to predict properties on the Chemicalize site


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