ChemSpider 2D Image | stecholide I | C30H40O12

stecholide I

  • Molecular FormulaC30H40O12
  • Average mass592.631 Da
  • Monoisotopic mass592.251953 Da
  • ChemSpider ID27026385

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(3R,4R,4aR,5R,6R,8Z,9aS,11aR,12aS,13S,13aS)-4,5,13-Triacetoxy-3-hydroxy-1,4a,8,11a-tetramethyl-11-oxo-4,4a,5,6,7,9a,11,11a,13,13a-decahydro-3H-benzo[4,5]cyclodeca[1,2-b]oxireno[c]furan-6-yl butyrate [ACD/IUPAC Name]
(3R,4R,4aR,5R,6R,8Z,9aS,11aR,12aS,13S,13aS)-4,5,13-Triacetoxy-3-hydroxy-1,4a,8,11a-tetramethyl-11-oxo-4,4a,5,6,7,9a,11,11a,13,13a-decahydro-3H-benzo[4,5]cyclodeca[1,2-b]oxireno[c]furan-6-ylbutyrat [German] [ACD/IUPAC Name]
Butanoic acid, (3R,4R,4aR,5R,6R,8Z,9aS,11aR,12aS,13S,13aS)-4,5,13-tris(acetyloxy)-4,4a,5,6,7,9a,11,11a,13,13a-decahydro-3-hydroxy-1,4a,8,11a-tetramethyl-11-oxo-3H-benzo[4,5]cyclodec[1,2-b]oxireno[c]fu ran-6-yl ester [ACD/Index Name]
Butyrate de (3R,4R,4aR,5R,6R,8Z,9aS,11aR,12aS,13S,13aS)-4,5,13-triacétoxy-3-hydroxy-1,4a,8,11a-tétraméthyl-11-oxo-4,4a,5,6,7,9a,11,11a,13,13a-décahydro-3H-benzo[4,5]cyclodéca[1,2-b]oxiréno[c]furan-6-y le [French] [ACD/IUPAC Name]
stecholide I

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

Density: 1.3±0.1 g/cm3
Boiling Point: 659.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.5 mmHg at 25°C
Enthalpy of Vaporization: 111.1±6.0 kJ/mol
Flash Point: 205.2±25.0 °C
Index of Refraction: 1.551
Molar Refractivity: 144.6±0.4 cm3
#H bond acceptors: 12
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 2.75
ACD/LogD (pH 5.5): 3.06
ACD/BCF (pH 5.5): 124.56
ACD/KOC (pH 5.5): 1100.24
ACD/LogD (pH 7.4): 3.06
ACD/BCF (pH 7.4): 124.56
ACD/KOC (pH 7.4): 1100.23
Polar Surface Area: 164 Å2
Polarizability: 57.3±0.5 10-24cm3
Surface Tension: 52.8±5.0 dyne/cm
Molar Volume: 453.0±5.0 cm3

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