ChemSpider 2D Image | Ergost-2-en-26-oic acid, 5,6-epoxy-4,16,20,22,23-pentahydroxy-1-oxo-, γ-lactone, (4β,5β,6β,16β,22R,23R,25R)- | C28H40O8

Ergost-2-en-26-oic acid, 5,6-epoxy-4,16,20,22,23-pentahydroxy-1-oxo-, γ-lactone, (4β,5β,6β,16β,22R,23R,25R)-

  • Molecular FormulaC28H40O8
  • Average mass504.612 Da
  • Monoisotopic mass504.272308 Da
  • ChemSpider ID62992968

  • defined stereocentres - 15 of 15 defined stereocentres

More details:

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

(4S,4aR,5aR,6aS,6bS,8S,9R,9aS,11aS,11bR)-9-{(1R,2R)-1-[(2R,3R,4R)-3,4-Dimethyl-5-oxotetrahydro-2-furanyl]-1,2-dihydroxy-2-propanyl}-4,8-dihydroxy-9a,11b-dimethyl-5a,6,6a,6b,7,8,9,9a,10,11,11a,11b-dode cahydrocyclopenta[1,2]phenanthro[8a,9-b]oxiren-1(4H)-on (non-preferred name) [German] [ACD/IUPAC Name]
(4S,4aR,5aR,6aS,6bS,8S,9R,9aS,11aS,11bR)-9-{(1R,2R)-1-[(2R,3R,4R)-3,4-Dimethyl-5-oxotetrahydro-2-furanyl]-1,2-dihydroxy-2-propanyl}-4,8-dihydroxy-9a,11b-dimethyl-5a,6,6a,6b,7,8,9,9a,10,11,11a,11b-dode cahydrocyclopenta[1,2]phenanthro[8a,9-b]oxiren-1(4H)-one (non-preferred name) [ACD/IUPAC Name]
(4S,4aR,5aR,6aS,6bS,8S,9R,9aS,11aS,11bR)-9-{(1R,2R)-1-[(2R,3R,4R)-3,4-Diméthyl-5-oxotétrahydro-2-furanyl]-1,2-dihydroxy-2-propanyl}-4,8-dihydroxy-9a,11b-diméthyl-5a,6,6a,6b,7,8,9,9a,10,11,11a,11b-dodé cahydrocyclopenta[1,2]phénanthro[8a,9-b]oxirén-1(4H)-one (non-preferred name) [French] [ACD/IUPAC Name]
71801-45-1 [RN]
Ergost-2-en-26-oic acid, 5,6-epoxy-4,16,20,22,23-pentahydroxy-1-oxo-, γ-lactone, (4β,5β,6β,16β,22R,23R,25R)-
(1S,2R,6S,7R,9R,11S,12S,14S,15R,16S)-15-[(1R,2R)-1-[(2R,3R,4R)-3,4-Dimethyl-5-oxooxolan-2-yl]-1,2-dihydroxypropan-2-yl]-6,14-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
ixocarpalactone A

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

Density: 1.4±0.1 g/cm3
Boiling Point: 741.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.6 mmHg at 25°C
Enthalpy of Vaporization: 123.4±6.0 kJ/mol
Flash Point: 246.1±26.4 °C
Index of Refraction: 1.613
Molar Refractivity: 129.0±0.4 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: -0.49
ACD/LogD (pH 5.5): 0.57
ACD/BCF (pH 5.5): 1.59
ACD/KOC (pH 5.5): 48.53
ACD/LogD (pH 7.4): 0.57
ACD/BCF (pH 7.4): 1.59
ACD/KOC (pH 7.4): 48.53
Polar Surface Area: 137 Å2
Polarizability: 51.1±0.5 10-24cm3
Surface Tension: 62.9±5.0 dyne/cm
Molar Volume: 370.7±5.0 cm3

Click to predict properties on the Chemicalize site


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