ChemSpider 2D Image | (2S,3R)-3-[(2'R,3S,4a'R,4b'R,7'S,8a'R,10a'R)-7'-{[2-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy}-4b',8',8',10a'-tetramethyl-5-oxotetradecahydro-2'H-spiro[furan-3,1'-phenanthren]-2'-yl ]-1-[(2S,4R)-4-methyl-5-oxotetrahydro-2-furanyl]-2-butanyl acetate | C44H70O16

(2S,3R)-3-[(2'R,3S,4a'R,4b'R,7'S,8a'R,10a'R)-7'-{[2-O-(6-Deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy}-4b',8',8',10a'-tetramethyl-5-oxotetradecahydro-2'H-spiro[furan-3,1'-phenanthren]-2'-yl ]-1-[(2S,4R)-4-methyl-5-oxotetrahydro-2-furanyl]-2-butanyl acetate

  • Molecular FormulaC44H70O16
  • Average mass855.017 Da
  • Monoisotopic mass854.466370 Da
  • ChemSpider ID2340694

  • defined stereocentres - 21 of 21 defined stereocentres

More details:

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

(2S,3R)-3-[(2'R,3S,4a'R,4b'R,7'S,8a'R,10a'R)-7'-{[2-O-(6-Deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy}-4b',8',8',10a'-tetramethyl-5-oxotetradecahydro-2'H-spiro[furan-3,1'-phenanthren]-2'-yl ]-1-[(2S,4R)-4-methyl-5-oxotetrahydro-2-furanyl]-2-butanyl acetate [ACD/IUPAC Name]
(2S,3R)-3-[(2'R,3S,4a'R,4b'R,7'S,8a'R,10a'R)-7'-{[2-O-(6-Desoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy}-4b',8',8',10a'-tetramethyl-5-oxotetradecahydro-2'H-spiro[furan-3,1'-phenanthren]-2'-y l]-1-[(2S,4R)-4-methyl-5-oxotetrahydro-2-furanyl]-2-butanyl-acetat [German] [ACD/IUPAC Name]
174902-16-0 [RN]
Acétate de (2S,3R)-3-[(2'R,3S,4a'R,4b'R,7'S,8a'R,10a'R)-7'-{[2-O-(6-désoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy}-4b',8',8',10a'-tétraméthyl-5-oxotétradécahydro-2'H-spiro[furan-3,1'-phenan thren]-2'-yl]-1-[(2S,4R)-4-méthyl-5-oxotétrahydro-2-furanyl]-2-butanyle [French] [ACD/IUPAC Name]
Spiro[furan-3(2H),1'(2'H)-phenanthren]-5(4H)-one, 2'-[(1R,2S)-2-(acetyloxy)-1-methyl-3-[(2S,4R)-tetrahydro-4-methyl-5-oxo-2-furanyl]propyl]-7'-[[2-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyrano syl]oxy]dodecahydro-4'b,8',8',10'a-tetramethyl-, (2'R,3S,4a'R,4b'R,7'S,8a'R,10a'R)- [ACD/Index Name]
[(2S,3R)-3-[(1S,2R,4Ar,4bR,7S,8aR,10aR)-7-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4b,8,8,10a-tetramethyl-2'-oxospiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,4'-oxolane]-2-yl]-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]butan-2-yl] acetate
21-Nor-16,17-secodammarane-16,26-dioic acid, 20-(acetyloxy)-3-((2-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl)oxy)-23,30-dihydroxy-17-methyl-, di-γ-lactone, (3β,17R,20S,23S,25R)-
Hovenidulcioside B1
Spiro(furan-3(2H),1'(2'H)-phenanthren)-5(4H)-one, 2'-((1R,2S)-2-(acetyloxy)-1-methyl-3-((2S,4R)-tetrahydro-4-methyl-5-oxo-2-furanyl)propyl)-7'-((2-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl)oxy)dodecahydro-4'b,8',8',10'a-tetramethyl-, (1'S,2'R,4'aR,4'bR,7'S,8'aR,10'aR)-

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

Density: 1.3±0.1 g/cm3
Boiling Point: 948.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 156.5±6.0 kJ/mol
Flash Point: 275.0±27.8 °C
Index of Refraction: 1.580
Molar Refractivity: 212.9±0.4 cm3
#H bond acceptors: 16
#H bond donors: 6
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 4
ACD/LogP: 5.20
ACD/LogD (pH 5.5): 4.20
ACD/BCF (pH 5.5): 909.11
ACD/KOC (pH 5.5): 4564.33
ACD/LogD (pH 7.4): 4.20
ACD/BCF (pH 7.4): 909.10
ACD/KOC (pH 7.4): 4564.29
Polar Surface Area: 237 Å2
Polarizability: 84.4±0.5 10-24cm3
Surface Tension: 62.0±5.0 dyne/cm
Molar Volume: 639.6±5.0 cm3

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