ChemSpider 2D Image | Methyl (2R)-2-({[(4aS,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}tetrahydro-2H-pyran-2-yl]oxy}-9-(hy droxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydro-4a(2H)-picenyl]carbonyl}amino)-3-hydroxypropanoate (non-preferred name) | C45H73NO14

Methyl (2R)-2-({[(4aS,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}tetrahydro-2H-pyran-2-yl]oxy}-9-(hy droxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydro-4a(2H)-picenyl]carbonyl}amino)-3-hydroxypropanoate (non-preferred name)

  • Molecular FormulaC45H73NO14
  • Average mass852.059 Da
  • Monoisotopic mass851.503113 Da
  • ChemSpider ID58990564

  • defined stereocentres - 19 of 19 defined stereocentres

More details:

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

(2R)-2-({[(4aS,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5S)-4,5-Dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-méthyltétrahydro-2H-pyran-2-yl]oxy}tétrahydro-2H-pyran-2-yl]oxy}-9-(hydroxymé thyl)-2,2,6a,6b,9,12a-hexaméthyl-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadécahydro-4a(2H)-picényl]carbonyl}amino)-3-hydroxypropanoate de méthyle (non-preferred name) [French] [ACD/IUPAC Name]
Methyl (2R)-2-({[(4aS,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}tetrahydro-2H-pyran-2-yl]oxy}-9-(hy droxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydro-4a(2H)-picenyl]carbonyl}amino)-3-hydroxypropanoate (non-preferred name) [ACD/IUPAC Name]
Methyl-(2R)-2-({[(4aS,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}tetrahydro-2H-pyran-2-yl]oxy}-9-(hy droxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydro-4a(2H)-picenyl]carbonyl}amino)-3-hydroxypropanoat (non-preferred name) [German] [ACD/IUPAC Name]
α-L-Arabinopyranoside, (3β)-23-hydroxy-28-[[(1R)-1-(hydroxymethyl)-2-methoxy-2-oxoethyl]amino]-28-oxoolean-12-en-3-yl 2-O-(6-deoxy-α-L-mannopyranosyl)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 947.9±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: 527.1±34.3 °C
Index of Refraction: 1.596
Molar Refractivity: 218.9±0.4 cm3
#H bond acceptors: 15
#H bond donors: 8
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 4
ACD/LogP: 7.23
ACD/LogD (pH 5.5): 5.68
ACD/BCF (pH 5.5): 12147.81
ACD/KOC (pH 5.5): 29173.86
ACD/LogD (pH 7.4): 5.68
ACD/BCF (pH 7.4): 12147.70
ACD/KOC (pH 7.4): 29173.61
Polar Surface Area: 234 Å2
Polarizability: 86.8±0.5 10-24cm3
Surface Tension: 64.0±5.0 dyne/cm
Molar Volume: 643.2±5.0 cm3

Click to predict properties on the Chemicalize site


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