Found 13 results

Search term: C44H68O17 (Found by molecular formula)
ChemSpider 2D Image | (3S)-5-{[(2S,2'S,4a'R,4b'S,5S,6a'S,6b'R,9a'S,10a'S,10b'S)-2'-{[2-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy}-4a',5,6a'-trimethyl-1',2',3',4,4',4a',4b',5,5',6',6a',6b',7',9a',10',10a' ,10b',11'-octadecahydro-3H-spiro[furan-2,8'-naphtho[2',1':4,5]indeno[2,1-b]furan]-5-yl]methoxy}-3-hydroxy-3-methyl-5-oxopentanoic acid | C44H68O17

(3S)-5-{[(2S,2'S,4a'R,4b'S,5S,6a'S,6b'R,9a'S,10a'S,10b'S)-2'-{[2-O-(6-Deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy}-4a',5,6a'-trimethyl-1',2',3',4,4',4a',4b',5,5',6',6a',6b',7',9a',10',10a' ,10b',11'-octadecahydro-3H-spiro[furan-2,8'-naphtho[2',1':4,5]indeno[2,1-b]furan]-5-yl]methoxy}-3-hydroxy-3-methyl-5-oxopentanoic acid

  • Molecular FormulaC44H68O17
  • Average mass869.000 Da
  • Monoisotopic mass868.445679 Da
  • ChemSpider ID113385356

  • defined stereocentres - 21 of 21 defined stereocentres

More details:

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

(3S)-5-{[(2S,2'S,4a'R,4b'S,5S,6a'S,6b'R,9a'S,10a'S,10b'S)-2'-{[2-O-(6-Deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy}-4a',5,6a'-trimethyl-1',2',3',4,4',4a',4b',5,5',6',6a',6b',7',9a',10',10a' ,10b',11'-octadecahydro-3H-spiro[furan-2,8'-naphtho[2',1':4,5]indeno[2,1-b]furan]-5-yl]methoxy}-3-hydroxy-3-methyl-5-oxopentanoic acid [ACD/IUPAC Name]
Pentanedioic acid, 3-hydroxy-3-methyl-, mono[[(2S,2'S,4a'R,4b'S,5S,6a'S,6b'R,9a'S,10a'S,10b'S)-2'-[[2-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-1',2',3',4,4',4'a,4'b,5,5',6',6'a,6' b,7',9'a,10',10'a,10'b,11'-octadecahydro-4'a,5,6'a-trimethylspiro[furan-2(3H),8'-[8H]naphth[2',1':4,5]indeno[2,1-b]furan]-5-yl]methyl] ester, (3S)- [ACD/Index Name]
(25S)-26-O-[(3S)-3-hydroxy-3-methylglutaryl]-22,25-epoxy-furost-5-en-3β-yl O-α-L-rhamnopyranosyl-(1-2)-β-D-glucopyranoside

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

Density: 1.4±0.1 g/cm3
Boiling Point: 998.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 165.0±6.0 kJ/mol
Flash Point: 292.3±27.8 °C
Index of Refraction: 1.616
Molar Refractivity: 213.5±0.4 cm3
#H bond acceptors: 17
#H bond donors: 8
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: 4.75
ACD/LogD (pH 5.5): 2.17
ACD/BCF (pH 5.5): 12.29
ACD/KOC (pH 5.5): 84.60
ACD/LogD (pH 7.4): 0.41
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.47
Polar Surface Area: 261 Å2
Polarizability: 84.7±0.5 10-24cm3
Surface Tension: 71.9±5.0 dyne/cm
Molar Volume: 610.8±5.0 cm3

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