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Search term: C1[C@]2([C@@](C[C@@H]3[C@]1(CC(=O)O3)O)(C(=O)C=C1[C@@H]2CC[C@]2([C@]1(CC[C@@H]2[C@](C)([C@@H](CCC(C)(C)O)O)O)O)C)O)C (Found by conversion of search term to chemical structure (connectivity match))
ChemSpider 2D Image | ecdysonelactone A | C29H44O9

ecdysonelactone A

  • Molecular FormulaC29H44O9
  • Average mass536.654 Da
  • Monoisotopic mass536.298523 Da
  • ChemSpider ID65321341

  • defined stereocentres - 9 of 10 defined stereocentres

More details:

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

(1S,3aS,5aS,6aR,9aS,10aR,12aR)-3a,5a,9a-Trihydroxy-10a,12a-dimethyl-1-[(2R,3R)-2,3,6-trihydroxy-6-methyl-2-heptanyl]-3,3a,6,6a,9,9a,10,10a,10b,11,12,12a-dodecahydro-1H-cyclopenta[7,8]phenanthro[2,3-b] furan-5,8(2H,5aH)-dion [German] [ACD/IUPAC Name]
(1S,3aS,5aS,6aR,9aS,10aR,12aR)-3a,5a,9a-Trihydroxy-10a,12a-dimethyl-1-[(2R,3R)-2,3,6-trihydroxy-6-methyl-2-heptanyl]-3,3a,6,6a,9,9a,10,10a,10b,11,12,12a-dodecahydro-1H-cyclopenta[7,8]phenanthro[2,3-b] furan-5,8(2H,5aH)-dione [ACD/IUPAC Name]
(1S,3aS,5aS,6aR,9aS,10aR,12aR)-3a,5a,9a-Trihydroxy-10a,12a-diméthyl-1-[(2R,3R)-2,3,6-trihydroxy-6-méthyl-2-heptanyl]-3,3a,6,6a,9,9a,10,10a,10b,11,12,12a-dodécahydro-1H-cyclopenta[7,8]phénanthro[2,3-b] furane-5,8(2H,5aH)-dione [French] [ACD/IUPAC Name]
1H-Cyclopenta[7,8]phenanthro[2,3-b]furan-5,8(2H,5aH)-dione, 3,3a,6,6a,9,9a,10,10a,10b,11,12,12a-dodecahydro-3a,5a,9a-trihydroxy-10a,12a-dimethyl-1-[(1R,2R)-1,2,5-trihydroxy-1,5-dimethylhexyl]-, (1S,3a S,5aS,6aR,9aS,10aR,12aR)- [ACD/Index Name]
ecdysonelactone 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: 792.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.3 mmHg at 25°C
Enthalpy of Vaporization: 131.3±6.0 kJ/mol
Flash Point: 258.8±26.4 °C
Index of Refraction: 1.618
Molar Refractivity: 137.0±0.4 cm3
#H bond acceptors: 9
#H bond donors: 6
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: -1.45
ACD/LogD (pH 5.5): -0.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 20.83
ACD/LogD (pH 7.4): -0.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 20.83
Polar Surface Area: 165 Å2
Polarizability: 54.3±0.5 10-24cm3
Surface Tension: 69.1±5.0 dyne/cm
Molar Volume: 390.9±5.0 cm3

Click to predict properties on the Chemicalize site


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