Found 1 result

Search term: C1[C@]2([C@@H](C[C@H]([C@H]1O)O)C(=O)C=C1[C@@H]2CC[C@]2([C@]1(CC[C@@H]2[C@]1(C)[C@@H](CCC(C)(C)OC(=O)C)OC(O1)(C)C)O)C)C (Found by conversion of search term to chemical structure (connectivity match))
ChemSpider 2D Image | 2-Methyl-4-{(4R,5R)-2,2,5-trimethyl-5-[(9xi,10xi,13xi)-2,3,14-trihydroxy-6-oxoandrost-7-en-17-yl]-1,3-dioxolan-4-yl}-2-butanyl acetate | C32H50O8

2-Methyl-4-{(4R,5R)-2,2,5-trimethyl-5-[(9ξ,10ξ,13ξ)-2,3,14-trihydroxy-6-oxoandrost-7-en-17-yl]-1,3-dioxolan-4-yl}-2-butanyl acetate

  • Molecular FormulaC32H50O8
  • Average mass562.735 Da
  • Monoisotopic mass562.350586 Da
  • ChemSpider ID28288030

  • defined stereocentres - 3 of 10 defined stereocentres

More details:

Featured data source
Natural Product Updates

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

2-Methyl-4-{(4R,5R)-2,2,5-trimethyl-5-[(9ξ,10ξ,13ξ)-2,3,14-trihydroxy-6-oxoandrost-7-en-17-yl]-1,3-dioxolan-4-yl}-2-butanyl acetate [ACD/IUPAC Name]
2-Methyl-4-{(4R,5R)-2,2,5-trimethyl-5-[(9ξ,10ξ,13ξ)-2,3,14-trihydroxy-6-oxoandrost-7-en-17-yl]-1,3-dioxolan-4-yl}-2-butanyl-acetat [German] [ACD/IUPAC Name]
Acétate de 2-méthyl-4-{(4R,5R)-2,2,5-triméthyl-5-[(9ξ,10ξ,13ξ)-2,3,14-trihydroxy-6-oxoandrost-7-én-17-yl]-1,3-dioxolan-4-yl}-2-butanyle [French] [ACD/IUPAC Name]
Androst-7-en-6-one, 17-[(4R,5R)-5-[3-(acetyloxy)-3-methylbutyl]-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2,3,14-trihydroxy-, (9ξ,10ξ,13ξ)- [ACD/Index Name]
20-hydroxyecdysone 20,22-monoacetonide-25-acetate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 647.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.4 mmHg at 25°C
Enthalpy of Vaporization: 109.3±6.0 kJ/mol
Flash Point: 198.8±25.0 °C
Index of Refraction: 1.564
Molar Refractivity: 149.7±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 2.83
ACD/LogD (pH 5.5): 3.26
ACD/BCF (pH 5.5): 177.47
ACD/KOC (pH 5.5): 1417.50
ACD/LogD (pH 7.4): 3.26
ACD/BCF (pH 7.4): 177.46
ACD/KOC (pH 7.4): 1417.50
Polar Surface Area: 123 Å2
Polarizability: 59.3±0.5 10-24cm3
Surface Tension: 52.1±5.0 dyne/cm
Molar Volume: 460.1±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement