ChemSpider 2D Image | (1S,2R,4aS,5R,6S,7S,8Z,9aS,11aR,12aS,13R,13aS)-1,5,6-Trihydroxy-1,4a,8,11a-tetramethyl-11-oxo-2,4a,5,6,7,9a,11,11a,13,13a-decahydro-1H-benzo[4,5]cyclodeca[1,2-b]oxireno[c]furan-2,7,13-triyl triacetate | C26H34O12

(1S,2R,4aS,5R,6S,7S,8Z,9aS,11aR,12aS,13R,13aS)-1,5,6-Trihydroxy-1,4a,8,11a-tetramethyl-11-oxo-2,4a,5,6,7,9a,11,11a,13,13a-decahydro-1H-benzo[4,5]cyclodeca[1,2-b]oxireno[c]furan-2,7,13-triyl triacetate

  • Molecular FormulaC26H34O12
  • Average mass538.541 Da
  • Monoisotopic mass538.205017 Da
  • ChemSpider ID9927722

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(1S,2R,4aS,5R,6S,7S,8Z,9aS,11aR,12aS,13R,13aS)-1,5,6-Trihydroxy-1,4a,8,11a-tetramethyl-11-oxo-2,4a,5,6,7,9a,11,11a,13,13a-decahydro-1H-benzo[4,5]cyclodeca[1,2-b]oxireno[c]furan-2,7,13-triyl triacetate [ACD/IUPAC Name]
(1S,2R,4aS,5R,6S,7S,8Z,9aS,11aR,12aS,13R,13aS)-1,5,6-Trihydroxy-1,4a,8,11a-tetramethyl-11-oxo-2,4a,5,6,7,9a,11,11a,13,13a-decahydro-1H-benzo[4,5]cyclodeca[1,2-b]oxireno[c]furan-2,7,13-triyl-triacetat [German] [ACD/IUPAC Name]
1H-Benzo[4,5]cyclodec[1,2-b]oxireno[c]furan-11(11aH)-one, 2,7,13-tris(acetyloxy)-2,4a,5,6,7,9a,13,13a-octahydro-1,5,6-trihydroxy-1,4a,8,11a-tetramethyl-, (1S,2R,4aS,5R,6S,7S,8Z,9aS,11aR,12aS,13R,13aS) - [ACD/Index Name]
Triacétate de (1S,2R,4aS,5R,6S,7S,8Z,9aS,11aR,12aS,13R,13aS)-1,5,6-trihydroxy-1,4a,8,11a-tétraméthyl-11-oxo-2,4a,5,6,7,9a,11,11a,13,13a-décahydro-1H-benzo[4,5]cyclodéca[1,2-b]oxiréno[c]furane-2,7,13-t riyle [French] [ACD/IUPAC Name]
1H-benzo[4,5]cyclodec[1,2-b]oxireno[c]furan-11(11aH)-one, 2,7,13-tris(acetyloxy)-2,4a,5,6,7,9a,13,13a-octahydro-1,5,6-trihydroxy-1,4a,8,11a-tetramethyl-, (1S,2R,4aS,5R,6S,7S,8Z,9aS,11aR,12aS,13R,13aS)-
briarlide C
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL462704/

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

Density: 1.4±0.1 g/cm3
Boiling Point: 631.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.2 mmHg at 25°C
Enthalpy of Vaporization: 107.0±6.0 kJ/mol
Flash Point: 204.1±25.0 °C
Index of Refraction: 1.584
Molar Refractivity: 127.5±0.4 cm3
#H bond acceptors: 12
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: -0.28
ACD/LogD (pH 5.5): 0.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 27.41
ACD/LogD (pH 7.4): 0.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 27.41
Polar Surface Area: 178 Å2
Polarizability: 50.5±0.5 10-24cm3
Surface Tension: 62.0±5.0 dyne/cm
Molar Volume: 381.1±5.0 cm3

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