ChemSpider 2D Image | 26-DEOXYCIMICIFUGOSIDE | C37H54O10

26-DEOXYCIMICIFUGOSIDE

  • Molecular FormulaC37H54O10
  • Average mass658.819 Da
  • Monoisotopic mass658.371704 Da
  • ChemSpider ID32698820

  • defined stereocentres - 17 of 17 defined stereocentres

More details:

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

(1'R,2S,4aR,5'R,5aS,7R,7aR,7bR,8R,10S,11aS,12aS,14aR)-1,1,5',7a,8,12a-Hexamethyl-2-(β-D-xylopyranosyloxy)-1,3,4,6,7,7a,7b,8,9,11a,12,12a,14,14a-tetradecahydro-2H-spiro[cyclopropa[1',8a']naphtho[2', 1':4,5]indeno[2,1-b]pyran-10,2'-[3,6]dioxabicyclo[3.1.0]hexan]-7-yl acetate [ACD/IUPAC Name]
214146-75-5 [RN]
26-DEOXYCIMICIFUGOSIDE
β-D-Xylopyranoside, (1'R,2S,4aR,5'R,5aS,7R,7aR,7bR,8R,10S,11aS,12aS,14aR)-7-(acetyloxy)-1,3,4,6,7,7a,7b,8,9,11a,12,12a,14,14a-tetradecahydro-1,1,5',7a,8,12a-hexamethylspiro[5H-cyclopropa[1',8'a]nap hth[2',1':4,5]indeno[2,1-b]pyran-10(2H),2'-[3,6]dioxabicyclo[3.1.0]hexan]-2-yl [ACD/Index Name]
[(1R,1'S,3'R,4S,4'R,5R,5'R,6'R,10'S,12'S,16'R,18'S,21'R)-1,4',6',12',17',17'-hexamethyl-18'-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-ene]-3'-yl] acetate

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

9H7XN615A3 [DBID]
UNII:9H7XN615A3 [DBID]
UNII-9H7XN615A3 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.610
Molar Refractivity: 169.7±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 3
ACD/LogP: 5.32
ACD/LogD (pH 5.5): 5.01
ACD/BCF (pH 5.5): 3778.60
ACD/KOC (pH 5.5): 12654.57
ACD/LogD (pH 7.4): 5.01
ACD/BCF (pH 7.4): 3778.58
ACD/KOC (pH 7.4): 12654.50
Polar Surface Area: 136 Å2
Polarizability: 67.3±0.5 10-24cm3
Surface Tension: 59.7±5.0 dyne/cm
Molar Volume: 489.6±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement