ChemSpider 2D Image | (5R,8R,9S,10S,12R,13S,14S,17S)-12-hydroxy-17-[(2R)-2-{(1R,3R)-1-hydroxy-3-[(1R,2R)-2-methylcyclopropyl]butyl}oxiran-2-yl]-10,13-dimethylhexadecahydro-3H-cyclopenta[a]phenanthren-3-one (non-preferred name) | C29H46O4

(5R,8R,9S,10S,12R,13S,14S,17S)-12-hydroxy-17-[(2R)-2-{(1R,3R)-1-hydroxy-3-[(1R,2R)-2-methylcyclopropyl]butyl}oxiran-2-yl]-10,13-dimethylhexadecahydro-3H-cyclopenta[a]phenanthren-3-one (non-preferred name)

  • Molecular FormulaC29H46O4
  • Average mass458.673 Da
  • Monoisotopic mass458.339600 Da
  • ChemSpider ID23231252
  • defined stereocentres - 13 of 13 defined stereocentres


More details:






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

(5R,8R,9S,10S,12R,13S,14S,17S)-12-Hydroxy-17-[(2R)-2-{(1R,3R)-1-hydroxy-3-[(1R,2R)-2-methylcyclopropyl]butyl}-2-oxiranyl]-10,13-dimethylhexadecahydro-3H-cyclopenta[a]phenanthren-3-on (non-preferred na me) [German] [ACD/IUPAC Name]
(5R,8R,9S,10S,12R,13S,14S,17S)-12-Hydroxy-17-[(2R)-2-{(1R,3R)-1-hydroxy-3-[(1R,2R)-2-methylcyclopropyl]butyl}-2-oxiranyl]-10,13-dimethylhexadecahydro-3H-cyclopenta[a]phenanthren-3-one (non-preferred n ame) [ACD/IUPAC Name]
(5R,8R,9S,10S,12R,13S,14S,17S)-12-Hydroxy-17-[(2R)-2-{(1R,3R)-1-hydroxy-3-[(1R,2R)-2-méthylcyclopropyl]butyl}-2-oxiranyl]-10,13-diméthylhexadécahydro-3H-cyclopenta[a]phénanthrén-3-one (non-preferred n ame) [French] [ACD/IUPAC Name]
(5R,8R,9S,10S,12R,13S,14S,17S)-12-hydroxy-17-[(2R)-2-{(1R,3R)-1-hydroxy-3-[(1R,2R)-2-methylcyclopropyl]butyl}oxiran-2-yl]-10,13-dimethylhexadecahydro-3H-cyclopenta[a]phenanthren-3-one (non-preferred name)
(9S,14S,17S)-12-Hydroxy-17-{2-[(R)-1-hydroxy-3-(2-methyl-cyclopropyl)-butyl]-oxiranyl}-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-3-one
5-EPIARAGUSTEROL A

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 579.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 99.5±6.0 kJ/mol
Flash Point: 184.5±22.2 °C
Index of Refraction: 1.561
Molar Refractivity: 128.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.53
ACD/LogD (pH 5.5): 4.50
ACD/BCF (pH 5.5): 1542.21
ACD/KOC (pH 5.5): 6663.01
ACD/LogD (pH 7.4): 4.50
ACD/BCF (pH 7.4): 1542.21
ACD/KOC (pH 7.4): 6663.01
Polar Surface Area: 70 Å2
Polarizability: 51.0±0.5 10-24cm3
Surface Tension: 47.4±3.0 dyne/cm
Molar Volume: 397.4±3.0 cm3

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