ChemSpider 2D Image | Centaurepensin | C19H24Cl2O7

Centaurepensin

  • Molecular FormulaC19H24Cl2O7
  • Average mass435.296 Da
  • Monoisotopic mass434.089905 Da
  • ChemSpider ID23325619

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(2S)-3-Chloro-2-hydroxy-2-méthylpropanoate de (3aR,4S,6aR,8S,9S,9aS,9bS)-9-(chlorométhyl)-8,9-dihydroxy-3,6-diméthylène-2-oxododécahydroazuléno[4,5-b]furan-4-yle [French] [ACD/IUPAC Name]
(3aR,4S,6aR,8S,9S,9aS,9bS)-9-(Chlormethyl)-8,9-dihydroxy-3,6-dimethylen-2-oxododecahydroazuleno[4,5-b]furan-4-yl-(2S)-3-chlor-2-hydroxy-2-methylpropanoat [German] [ACD/IUPAC Name]
(3aR,4S,6aR,8S,9S,9aS,9bS)-9-(Chloromethyl)-8,9-dihydroxy-3,6-bis(methylene)-2-oxododecahydroazuleno[4,5-b]furan-4-yl (2S)-3-chloro-2-hydroxy-2-methylpropanoate [ACD/IUPAC Name]
37006-36-3 [RN]
Centaurepensin
Propanoic acid, 3-chloro-2-hydroxy-2-methyl-, (3aR,4S,6aR,8S,9S,9aS,9bS)-9-(chloromethyl)dodecahydro-8,9-dihydroxy-3,6-bis(methylene)-2-oxoazuleno[4,5-b]furan-4-yl ester, (2S)- [ACD/Index Name]
(3aR,4S,6aR,8S,9S,9aS,9bS)-9-(chloromethyl)-8,9-dihydroxy-3,6-dimethylidene-2-oxododecahydroazuleno[4,5-b]furan-4-yl (2S)-3-chloro-2-hydroxy-2-methylpropanoate
CHLOROHYSSOPOFOLIN A
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL272221/

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

Density: 1.4±0.1 g/cm3
Boiling Point: 624.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 106.0±6.0 kJ/mol
Flash Point: 331.7±31.5 °C
Index of Refraction: 1.586
Molar Refractivity: 100.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.65
ACD/LogD (pH 5.5): 1.06
ACD/BCF (pH 5.5): 3.75
ACD/KOC (pH 5.5): 89.66
ACD/LogD (pH 7.4): 1.06
ACD/BCF (pH 7.4): 3.75
ACD/KOC (pH 7.4): 89.65
Polar Surface Area: 113 Å2
Polarizability: 40.0±0.5 10-24cm3
Surface Tension: 59.3±5.0 dyne/cm
Molar Volume: 300.4±5.0 cm3

Click to predict properties on the Chemicalize site


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