ChemSpider 2D Image | (1'R,2R,4aR,5'S,7S,7aR,7bR,8R,10R,11aS,12aS,14aR)-4'-Hydroxy-1,1,5',7a,8,12a-hexamethyl-2-(beta-D-xylopyranosyloxy)-1,3,4,6,7,7a,7b,8,9,11a,12,12a,14,14a-tetradecahydro-2H-spiro[cyclopropa[1',8a']naph tho[2',1':4,5]indeno[2,1-b]pyran-10,2'-[3,6]dioxabicyclo[3.1.0]hexan]-7-yl acetate | C37H54O11

(1'R,2R,4aR,5'S,7S,7aR,7bR,8R,10R,11aS,12aS,14aR)-4'-Hydroxy-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']naph tho[2',1':4,5]indeno[2,1-b]pyran-10,2'-[3,6]dioxabicyclo[3.1.0]hexan]-7-yl acetate

  • Molecular FormulaC37H54O11
  • Average mass674.818 Da
  • Monoisotopic mass674.366638 Da
  • ChemSpider ID78317302

  • defined stereocentres - 16 of 18 defined stereocentres

More details:

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

(1'R,2R,4aR,5'S,7S,7aR,7bR,8R,10R,11aS,12aS,14aR)-4'-Hydroxy-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']naph tho[2',1':4,5]indeno[2,1-b]pyran-10,2'-[3,6]dioxabicyclo[3.1.0]hexan]-7-yl acetate [ACD/IUPAC Name]
β-D-Xylopyranoside, (1'R,2R,4aR,5'S,7S,7aR,7bR,8R,10R,11aS,12aS,14aR)-7-(acetyloxy)-1,3,4,6,7,7a,7b,8,9,11a,12,12a,14,14a-tetradecahydro-4'-hydroxy-1,1,5',7a,8,12a-hexamethylspiro[5H-cyclopropa[1', 8'a]naphth[2',1':4,5]indeno[2,1-b]pyran-10(2H),2'-[3,6]dioxabicyclo[3.1.0]hexan]-2-yl [ACD/Index Name]
[(1S,3'S,4R,4'R,5R,5'R,6'R,10'S,12'S,16'R,18'R,21'R)-2-hydroxy-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
66176-93-0 [RN]
cimicifugoside

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.620
Molar Refractivity: 171.2±0.4 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 3
ACD/LogP: 5.32
ACD/LogD (pH 5.5): 4.38
ACD/BCF (pH 5.5): 1250.10
ACD/KOC (pH 5.5): 5733.15
ACD/LogD (pH 7.4): 4.38
ACD/BCF (pH 7.4): 1250.07
ACD/KOC (pH 7.4): 5733.02
Polar Surface Area: 157 Å2
Polarizability: 67.9±0.5 10-24cm3
Surface Tension: 63.5±5.0 dyne/cm
Molar Volume: 487.4±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement