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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)C)O)C (Found by conversion of search term to chemical structure (connectivity match))
ChemSpider 2D Image | ecdysonelactone B | C29H44O8

ecdysonelactone B

  • Molecular FormulaC29H44O8
  • Average mass520.655 Da
  • Monoisotopic mass520.303589 Da
  • ChemSpider ID65321342

  • 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)-1-[(2R,3R)-2,3-Dihydroxy-6-methyl-2-heptanyl]-3a,5a,9a-trihydroxy-10a,12a-dimethyl-3,3a,6,6a,9,9a,10,10a,10b,11,12,12a-dodecahydro-1H-cyclopenta[7,8]phenanthro[2,3-b]fur an-5,8(2H,5aH)-dion [German] [ACD/IUPAC Name]
(1S,3aS,5aS,6aR,9aS,10aR,12aR)-1-[(2R,3R)-2,3-Dihydroxy-6-methyl-2-heptanyl]-3a,5a,9a-trihydroxy-10a,12a-dimethyl-3,3a,6,6a,9,9a,10,10a,10b,11,12,12a-dodecahydro-1H-cyclopenta[7,8]phenanthro[2,3-b]fur an-5,8(2H,5aH)-dione [ACD/IUPAC Name]
(1S,3aS,5aS,6aR,9aS,10aR,12aR)-1-[(2R,3R)-2,3-Dihydroxy-6-méthyl-2-heptanyl]-3a,5a,9a-trihydroxy-10a,12a-diméthyl-3,3a,6,6a,9,9a,10,10a,10b,11,12,12a-dodécahydro-1H-cyclopenta[7,8]phénanthro[2,3-b]fur ane-5,8(2H,5aH)-dione [French] [ACD/IUPAC Name]
1H-Cyclopenta[7,8]phenanthro[2,3-b]furan-5,8(2H,5aH)-dione, 1-[(1R,2R)-1,2-dihydroxy-1,5-dimethylhexyl]-3,3a,6,6a,9,9a,10,10a,10b,11,12,12a-dodecahydro-3a,5a,9a-trihydroxy-10a,12a-dimethyl-, (1S,3aS,5 aS,6aR,9aS,10aR,12aR)- [ACD/Index Name]
ecdysonelactone B

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

Density: 1.3±0.1 g/cm3
Boiling Point: 737.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.5 mmHg at 25°C
Enthalpy of Vaporization: 122.8±6.0 kJ/mol
Flash Point: 240.1±26.4 °C
Index of Refraction: 1.604
Molar Refractivity: 135.4±0.4 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 0.63
ACD/LogD (pH 5.5): 1.32
ACD/BCF (pH 5.5): 5.93
ACD/KOC (pH 5.5): 124.39
ACD/LogD (pH 7.4): 1.32
ACD/BCF (pH 7.4): 5.93
ACD/KOC (pH 7.4): 124.38
Polar Surface Area: 145 Å2
Polarizability: 53.7±0.5 10-24cm3
Surface Tension: 63.4±5.0 dyne/cm
Molar Volume: 393.9±5.0 cm3

Click to predict properties on the Chemicalize site


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