ChemSpider 2D Image | breynceanothanolic acid | C29H40O5

breynceanothanolic acid

  • Molecular FormulaC29H40O5
  • Average mass468.625 Da
  • Monoisotopic mass468.287567 Da
  • ChemSpider ID26343469

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(1R,4R,5R,6R,9S,12S,13S,16R,19S,20S)-6-Isopropenyl-13,17,17,19-tetramethyl-22-oxo-21,23-dioxaheptacyclo[10.8.2.116,20.01,13.04,12.05,9.016,20]tricosan-9-carbonsäure [German] [ACD/IUPAC Name]
(1R,4R,5R,6R,9S,12S,13S,16R,19S,20S)-6-Isopropenyl-13,17,17,19-tetramethyl-22-oxo-21,23-dioxaheptacyclo[10.8.2.116,20.01,13.04,12.05,9.016,20]tricosane-9-carboxylic acid [ACD/IUPAC Name]
1H,4H-3a,12b-Epoxy-12a,5b-(epoxymethano)dicyclopenta[a,i]phenanthrene-7a(8H)-carboxylic acid, dodecahydro-1,3,3,5a-tetramethyl-10-(1-methylethenyl)-15-oxo-, (1S,3aR,5aS,5bS,7aS,10R,10aR,10bR,12aR,12bS )- [ACD/Index Name]
Acide (1R,4R,5R,6R,9S,12S,13S,16R,19S,20S)-6-isopropényl-13,17,17,19-tétraméthyl-22-oxo-21,23-dioxaheptacyclo[10.8.2.116,20.01,13.04,12.05,9.016,20]tricosane-9-carboxylique [French] [ACD/IUPAC Name]
breynceanothanolic acid
(1S,3aR,5aS,5bS,7aS,10R,10aR,10bR,12aR,12bS)-1,3,3,5a-tetramethyl-15-oxo-10-(prop-1-en-2-yl)dodecahydro-1H,4H-3a,12b-epoxy-12a,5b-(epoxymethano)dicyclopenta[a,i]phenanthrene-7a(8H)-carboxylic acid
5α,10α-epoxy-9α,27α-lactone-25(10->2α)abeo-A(1)-norlup-20(29)-en-28-oic acid

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

Density: 1.2±0.1 g/cm3
Boiling Point: 626.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 101.2±6.0 kJ/mol
Flash Point: 205.7±25.0 °C
Index of Refraction: 1.591
Molar Refractivity: 126.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.86
ACD/LogD (pH 5.5): 3.25
ACD/BCF (pH 5.5): 97.44
ACD/KOC (pH 5.5): 463.75
ACD/LogD (pH 7.4): 1.45
ACD/BCF (pH 7.4): 1.54
ACD/KOC (pH 7.4): 7.31
Polar Surface Area: 76 Å2
Polarizability: 50.3±0.5 10-24cm3
Surface Tension: 51.5±5.0 dyne/cm
Molar Volume: 375.1±5.0 cm3

Click to predict properties on the Chemicalize site


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