ChemSpider 2D Image | (1S,5R,7R,13S,15S)-4-Hydroxy-5,8,8,14,14-pentamethyl-9-[(1E,3E,5E)-1,3,5-nonatrien-1-yl]-3,11-dioxo-10,17,18-trioxatricyclo[11.3.1.1~4,7~]octadec-15-yl 2,4-di-O-methyl-3-O-(4-O-methyl-beta-D-xylopyran osyl)-beta-D-xylopyranoside | C42H66O15

(1S,5R,7R,13S,15S)-4-Hydroxy-5,8,8,14,14-pentamethyl-9-[(1E,3E,5E)-1,3,5-nonatrien-1-yl]-3,11-dioxo-10,17,18-trioxatricyclo[11.3.1.14,7]octadec-15-yl 2,4-di-O-methyl-3-O-(4-O-methyl-β-D-xylopyran osyl)-β-D-xylopyranoside

  • Molecular FormulaC42H66O15
  • Average mass810.964 Da
  • Monoisotopic mass810.440186 Da
  • ChemSpider ID40256771

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 13 of 15 defined stereocentres

More details:

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

(1S,5R,7R,13S,15S)-4-Hydroxy-5,8,8,14,14-pentamethyl-9-[(1E,3E,5E)-1,3,5-nonatrien-1-yl]-3,11-dioxo-10,17,18-trioxatricyclo[11.3.1.14,7]octadec-15-yl 2,4-di-O-methyl-3-O-(4-O-methyl-β-D-xylopyran osyl)-β-D-xylopyranoside [ACD/IUPAC Name]
(1S,5R,7R,13S,15S)-4-Hydroxy-5,8,8,14,14-pentamethyl-9-[(1E,3E,5E)-1,3,5-nonatrien-1-yl]-3,11-dioxo-10,17,18-trioxatricyclo[11.3.1.14,7]octadec-15-yl-2,4-di-O-methyl-3-O-(4-O-methyl-β-D-xylopyran osyl)-β-D-xylopyranosid [German] [ACD/IUPAC Name]
10,17,18-Trioxatricyclo[11.3.1.14,7]octadecane-3,11-dione, 15-[[2,4-di-O-methyl-3-O-(4-O-methyl-β-D-xylopyranosyl)-β-D-xylopyranosyl]oxy]-4-hydroxy-5,8,8,14,14-pentamethyl-9-[(1E,3E,5E)-1,3,5- nonatrien-1-yl]-, (1S,5R,7R,13S,15S)- [ACD/Index Name]
2,4-Di-O-méthyl-3-O-(4-O-méthyl-β-D-xylopyranosyl)-β-D-xylopyranoside de (1S,5R,7R,13S,15S)-4-hydroxy-5,8,8,14,14-pentaméthyl-9-[(1E,3E,5E)-1,3,5-nonatrién-1-yl]-3,11-dioxo-10,17,18-trioxatricyc lo[11.3.1.14,7]octadéc-15-yle [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 884.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 146.1±6.0 kJ/mol
Flash Point: 256.7±27.8 °C
Index of Refraction: 1.551
Molar Refractivity: 208.0±0.4 cm3
#H bond acceptors: 15
#H bond donors: 3
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 4.11
ACD/LogD (pH 5.5): 3.36
ACD/BCF (pH 5.5): 211.42
ACD/KOC (pH 5.5): 1606.72
ACD/LogD (pH 7.4): 3.36
ACD/BCF (pH 7.4): 211.35
ACD/KOC (pH 7.4): 1606.21
Polar Surface Area: 187 Å2
Polarizability: 82.5±0.5 10-24cm3
Surface Tension: 52.3±5.0 dyne/cm
Molar Volume: 651.9±5.0 cm3

Click to predict properties on the Chemicalize site


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