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Search term: C1[C@]2([C@@H](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](C[C@@H](C(C)C)O)O)O)O)C)C (Found by conversion of search term to chemical structure (connectivity match))
ChemSpider 2D Image | ecdysonelactone D | C29H44O8

ecdysonelactone D

  • Molecular FormulaC29H44O8
  • Average mass520.655 Da
  • Monoisotopic mass520.303589 Da
  • ChemSpider ID65321344

  • defined stereocentres - 10 of 11 defined stereocentres

More details:

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

(1S,3aS,5aR,6aR,9aS,10aR,12aR)-3a,9a-Dihydroxy-10a,12a-dimethyl-1-[(2R,3R,5S)-2,3,5-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]f uran-5,8(2H,5aH)-dion [German] [ACD/IUPAC Name]
(1S,3aS,5aR,6aR,9aS,10aR,12aR)-3a,9a-Dihydroxy-10a,12a-dimethyl-1-[(2R,3R,5S)-2,3,5-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]f uran-5,8(2H,5aH)-dione [ACD/IUPAC Name]
(1S,3aS,5aR,6aR,9aS,10aR,12aR)-3a,9a-Dihydroxy-10a,12a-diméthyl-1-[(2R,3R,5S)-2,3,5-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]f urane-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,9a-dihydroxy-10a,12a-dimethyl-1-[(1R,2R,4S)-1,2,4-trihydroxy-1,5-dimethylhexyl]-, (1S,3aS ,5aR,6aR,9aS,10aR,12aR)- [ACD/Index Name]
ecdysonelactone D

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

Density: 1.3±0.1 g/cm3
Boiling Point: 752.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.7 mmHg at 25°C
Enthalpy of Vaporization: 125.1±6.0 kJ/mol
Flash Point: 245.4±26.4 °C
Index of Refraction: 1.602
Molar Refractivity: 135.3±0.4 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: -0.39
ACD/LogD (pH 5.5): 0.63
ACD/BCF (pH 5.5): 1.79
ACD/KOC (pH 5.5): 52.79
ACD/LogD (pH 7.4): 0.63
ACD/BCF (pH 7.4): 1.79
ACD/KOC (pH 7.4): 52.79
Polar Surface Area: 145 Å2
Polarizability: 53.7±0.5 10-24cm3
Surface Tension: 62.8±5.0 dyne/cm
Molar Volume: 394.7±5.0 cm3

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