ChemSpider 2D Image | {(1S,2R,4aS,6S,8aS)-6-{[6-Deoxy-alpha-L-mannopyranosyl-(1->2)-[6-deoxy-alpha-L-mannopyranosyl-(1->4)]-beta-D-glucopyranosyl]oxy}-2-[(2R,3S,3aS,4S,5S,5'R,6aS)-4-hydroxy-3,4,5'-trimethyldecahydrospiro[c
yclopenta[b]furan-2,2'-pyran]-5-yl]-8a-methyldecahydro-1-naphthalenyl}acetic acid | C45H74O19

{(1S,2R,4aS,6S,8aS)-6-{[6-Deoxy-α-L-mannopyranosyl-(1->2)-[6-deoxy-α-L-mannopyranosyl-(1->4)]-β-D-glucopyranosyl]oxy}-2-[(2R,3S,3aS,4S,5S,5'R,6aS)-4-hydroxy-3,4,5'-trimethyldecahydrospiro[c yclopenta[b]furan-2,2'-pyran]-5-yl]-8a-methyldecahydro-1-naphthalenyl}acetic acid

  • Molecular FormulaC45H74O19
  • Average mass919.058 Da
  • Monoisotopic mass918.482422 Da
  • ChemSpider ID28509132
  • defined stereocentres - 27 of 27 defined stereocentres


More details:






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

{(1S,2R,4aS,6S,8aS)-6-{[6-Deoxy-α-L-mannopyranosyl-(1->;2)-[6-deoxy-α-L-mannopyranosyl-(1->;4)]-β-D-glucopyranosyl]oxy}-2-[(2R,3S,3aS,4S,5S,5'R,6aS)-4-hydroxy-3,4,5'-trimethyldecahydrospiro[c yclopenta[b]furan-2,2'-pyran]-5-yl]-8a-methyldecahydro-1-naphthalenyl}acetic acid [ACD/IUPAC Name]
1-Naphthaleneacetic acid, 2-[(2R,3S,3aS,4S,5S,5'R,6aS)-decahydro-4-hydroxy-3,4,5'-trimethylspiro[2H-cyclopenta[b]furan-2,2'-[2H]pyran]-5-yl]-6-[[O-6-deoxy-α-L-mannopyranosyl-(1->2)-O-[6-deoxy-alph a-L-mannopyranosyl-(1->4)]-β-D-glucopyranosyl]oxy]decahydro-8a-methyl-, (1S,2R,4aS,6S,8aS)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 1030.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 170.6±6.0 kJ/mol
Flash Point: 297.9±27.8 °C
Index of Refraction: 1.613
Molar Refractivity: 223.0±0.4 cm3
#H bond acceptors: 19
#H bond donors: 10
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 4.64
ACD/LogD (pH 5.5): 2.38
ACD/BCF (pH 5.5): 23.31
ACD/KOC (pH 5.5): 187.39
ACD/LogD (pH 7.4): 0.58
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.97
Polar Surface Area: 293 Å2
Polarizability: 88.4±0.5 10-24cm3
Surface Tension: 73.2±5.0 dyne/cm
Molar Volume: 641.0±5.0 cm3

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