ChemSpider 2D Image | (1'R,2S,4aR,5'R,5aR,7R,7aR,7bR,8R,10S,11aS,12aS,12bS,14aS)-1,1,5',7a,8,12a-Hexamethyl-2-(beta-D-xylopyranosyloxy)hexadecahydro-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 | C37H56O10

(1'R,2S,4aR,5'R,5aR,7R,7aR,7bR,8R,10S,11aS,12aS,12bS,14aS)-1,1,5',7a,8,12a-Hexamethyl-2-(β-D-xylopyranosyloxy)hexadecahydro-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

  • Molecular FormulaC37H56O10
  • Average mass660.834 Da
  • Monoisotopic mass660.387329 Da
  • ChemSpider ID552509
  • defined stereocentres - 18 of 18 defined stereocentres


More details:






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

(1'R,2S,4aR,5'R,5aR,7R,7aR,7bR,8R,10S,11aS,12aS,12bS,14aS)-1,1,5',7a,8,12a-Hexamethyl-2-(β-D-xylopyranosyloxy)hexadecahydro-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]
β-D-Xylopyranoside, (1'R,2S,4aR,5'R,5aR,7R,7aR,7bR,8R,10S,11aS,12aS,12bS,14aS)-7-(acetyloxy)hexadecahydro-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]
(1'R,2S,4aR,5'R,5aR,7R,7aR,7bR,8R,10S,11aS,12aS)-1,1,5',7a,8,12a-hexamethyl-2-{[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl]oxy}hexadecahydro-2H-spiro[cyclopropa[1',8a']naphtho[2',1':4,5]in
26-deoxyactein
β-D-xylopyranoside, (2S,4aR,5'R,5aR,7R,7aR,7bR,10S,11aS,12aS)-7-(acetyloxy)hexadecahydro-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]diox

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.600
Molar Refractivity: 170.0±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 3
ACD/LogP: 5.67
ACD/LogD (pH 5.5): 5.08
ACD/BCF (pH 5.5): 4271.11
ACD/KOC (pH 5.5): 13814.48
ACD/LogD (pH 7.4): 5.08
ACD/BCF (pH 7.4): 4271.09
ACD/KOC (pH 7.4): 13814.41
Polar Surface Area: 136 Å2
Polarizability: 67.4±0.5 10-24cm3
Surface Tension: 58.5±5.0 dyne/cm
Molar Volume: 497.0±5.0 cm3

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