ChemSpider 2D Image | (3S,5S,6aR,7R,8R,9R,10S,10aR)-1,3,9-Triacetoxy-10-hydroxy-7,8-dimethyl-7-(3-methylenepent-4-en-1-yl)-3,5,6,6a,7,8,9,10-octahydronaphtho[1,8a-c]furan-5-yl butyrate | C30H42O10

(3S,5S,6aR,7R,8R,9R,10S,10aR)-1,3,9-Triacetoxy-10-hydroxy-7,8-dimethyl-7-(3-methylenepent-4-en-1-yl)-3,5,6,6a,7,8,9,10-octahydronaphtho[1,8a-c]furan-5-yl butyrate

  • Molecular FormulaC30H42O10
  • Average mass562.648 Da
  • Monoisotopic mass562.277771 Da
  • ChemSpider ID4483831

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(1R,3S,5S,6aR,7R,8R,9R,10S,10aR)-1,3,9-Triacetoxy-10-hydroxy-7,8-dimethyl-7-(3-methylen-4-penten-1-yl)-3,5,6,6a,7,8,9,10-octahydronaphtho[1,8a-c]furan-5-ylbutyrat [German] [ACD/IUPAC Name]
(1R,3S,5S,6aR,7R,8R,9R,10S,10aR)-1,3,9-Triacetoxy-10-hydroxy-7,8-dimethyl-7-(3-methylene-4-penten-1-yl)-3,5,6,6a,7,8,9,10-octahydronaphtho[1,8a-c]furan-5-yl butyrate [ACD/IUPAC Name]
(3S,5S,6aR,7R,8R,9R,10S,10aR)-1,3,9-Triacetoxy-10-hydroxy-7,8-dimethyl-7-(3-methylenepent-4-en-1-yl)-3,5,6,6a,7,8,9,10-octahydronaphtho[1,8a-c]furan-5-yl butyrate
Butanoic acid, (1R,3S,5S,6aR,7R,8R,9R,10S,10aR)-1,3,9-tris(acetyloxy)-3,5,6,6a,7,8,9,10-octahydro-10-hydroxy-7,8-dimethyl-7-(3-methylene-4-penten-1-yl)-1H-naphtho[1,8a-c]furan-5-yl ester [ACD/Index Name]
Butyrate de (1R,3S,5S,6aR,7R,8R,9R,10S,10aR)-1,3,9-triacétoxy-10-hydroxy-7,8-diméthyl-7-(3-méthylène-4-pentén-1-yl)-3,5,6,6a,7,8,9,10-octahydronaphto[1,8a-c]furan-5-yle [French] [ACD/IUPAC Name]
(1R,3S,5S,6aR,7R,8R,9R,10S,10aR)-1,3,9-tris(acetyloxy)-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-en-1-yl)-3,5,6,6a,7,8,9,10-octahydronaphtho[1,8a-c]furan-5-yl butanoate
(2S,5R,6R,7S,8S,9S,10R,18S,19R)-2-(n-butyryloxy)-6-hydroxy-7,18,19-tri-O-acetyl-18,19-epoxycleroda-3,13(16),14-triene
Caseamembrins N
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL464950/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 619.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 105.2±6.0 kJ/mol
Flash Point: 189.9±25.0 °C
Index of Refraction: 1.532
Molar Refractivity: 144.4±0.4 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 2
ACD/LogP: 4.47
ACD/LogD (pH 5.5): 4.58
ACD/BCF (pH 5.5): 1776.87
ACD/KOC (pH 5.5): 7373.97
ACD/LogD (pH 7.4): 4.58
ACD/BCF (pH 7.4): 1776.87
ACD/KOC (pH 7.4): 7373.96
Polar Surface Area: 135 Å2
Polarizability: 57.2±0.5 10-24cm3
Surface Tension: 46.9±5.0 dyne/cm
Molar Volume: 466.0±5.0 cm3

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