ChemSpider 2D Image | Orthosiphol A | C38H44O11

Orthosiphol A

  • Molecular FormulaC38H44O11
  • Average mass676.749 Da
  • Monoisotopic mass676.288391 Da
  • ChemSpider ID10316666

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(1α,2α,3α,7α,11α,13α)-2,7-Diacetoxy-3,8-dihydroxy-14-oxopimar-15-en-1,11-diyl-dibenzoat [German] [ACD/IUPAC Name]
(1α,2α,3α,7α,11α,13α)-2,7-Diacetoxy-3,8-dihydroxy-14-oxopimar-15-ene-1,11-diyl dibenzoate [ACD/IUPAC Name]
1(2H)-Phenanthrenone, 6,10-bis(acetyloxy)-4,5-bis(benzoyloxy)-2-ethenyldodecahydro-7,10a-dihydroxy-2,4b,8,8-tetramethyl-, (2R,4R,4aS,4bS,5R,6S,7S,8aS,10R,10aR)- [ACD/Index Name]
Dibenzoate de (1α,2α,3α,7α,11α,13α)-2,7-diacétoxy-3,8-dihydroxy-14-oxopimar-15-ène-1,11-diyle [French] [ACD/IUPAC Name]
Orthosiphol A
[(2R,4R,4aS,4bS,5R,6S,7S,8aS,10R,10aR)-6,10-diacetyloxy-5-benzoyloxy-2-ethenyl-7,10a-dihydroxy-2,4b,8,8-tetramethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate
142741-25-1 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL508620/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 736.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 112.8±3.0 kJ/mol
Flash Point: 221.5±26.4 °C
Index of Refraction: 1.594
Molar Refractivity: 176.0±0.4 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: 5.93
ACD/LogD (pH 5.5): 5.97
ACD/BCF (pH 5.5): 20257.90
ACD/KOC (pH 5.5): 42096.51
ACD/LogD (pH 7.4): 5.97
ACD/BCF (pH 7.4): 20251.49
ACD/KOC (pH 7.4): 42083.20
Polar Surface Area: 163 Å2
Polarizability: 69.8±0.5 10-24cm3
Surface Tension: 58.3±5.0 dyne/cm
Molar Volume: 518.3±5.0 cm3

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