ChemSpider 2D Image | (2S,4aR,4bR,6aS,8S,10aR,10bR,12aR)-8-(Acetoxymethyl)-1,1,4a,10a,10b-pentamethyl-8-(4-methyl-2,3-dioxopentanoyl)-7-oxooctadecahydro-2-chrysenyl acetate | C34H50O8

(2S,4aR,4bR,6aS,8S,10aR,10bR,12aR)-8-(Acetoxymethyl)-1,1,4a,10a,10b-pentamethyl-8-(4-methyl-2,3-dioxopentanoyl)-7-oxooctadecahydro-2-chrysenyl acetate

  • Molecular FormulaC34H50O8
  • Average mass586.756 Da
  • Monoisotopic mass586.350586 Da
  • ChemSpider ID9402131

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(2S,4aR,4bR,6aS,8S,10aR,10bR,12aR)-8-(Acetoxymethyl)-1,1,4a,10a,10b-pentamethyl-8-(4-methyl-2,3-dioxopentanoyl)-7-oxooctadecahydro-2-chrysenyl acetate [ACD/IUPAC Name]
(2S,4aR,4bR,6aS,8S,10aR,10bR,12aR)-8-(Acetoxymethyl)-1,1,4a,10a,10b-pentamethyl-8-(4-methyl-2,3-dioxopentanoyl)-7-oxooctadecahydro-2-chrysenyl-acetat [German] [ACD/IUPAC Name]
(2S,4aR,4bR,6aS,8S,10aR,10bR,12aR)-8-[(acetyloxy)methyl]-1,1,4a,10a,10b-pentamethyl-8-(4-methyl-2,3-dioxopentanoyl)-7-oxooctadecahydrochrysen-2-yl acetate
1,2,3-Pentanetrione, 1-[(2S,4aR,4bR,6aR,8S,10aR,10bR,12aS)-8-(acetyloxy)-2-[(acetyloxy)methyl]octadecahydro-4a,4b,7,7,10a-pentamethyl-1-oxo-2-chrysenyl]-4-methyl- [ACD/Index Name]
Acétate de (2S,4aR,4bR,6aS,8S,10aR,10bR,12aR)-8-(acétoxyméthyl)-1,1,4a,10a,10b-pentaméthyl-8-(4-méthyl-2,3-dioxopentanoyl)-7-oxooctadécahydro-2-chrysényle [French] [ACD/IUPAC Name]
Acetic acid (2S,4aR,4bR,6aS,10aR,10bR,12aR)-8-((S)-acetoxymethyl)-1,1,4a,10a,10b-pentamethyl-8-(4-methyl-2,3-dioxo-pentanoyl)-7-oxo-octadecahydro-chrysen-2-yl ester
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL358014/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 630.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.3±3.0 kJ/mol
Flash Point: 258.6±34.3 °C
Index of Refraction: 1.526
Molar Refractivity: 155.4±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 6.01
ACD/LogD (pH 5.5): 5.97
ACD/BCF (pH 5.5): 20124.09
ACD/KOC (pH 5.5): 41897.31
ACD/LogD (pH 7.4): 5.97
ACD/BCF (pH 7.4): 20124.09
ACD/KOC (pH 7.4): 41897.31
Polar Surface Area: 121 Å2
Polarizability: 61.6±0.5 10-24cm3
Surface Tension: 45.8±5.0 dyne/cm
Molar Volume: 506.3±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement