ChemSpider 2D Image | (2R,4R,5S)-2-{[(2S,4R,5R)-5-Hydroxy-6-(hydroxymethyl)-2-{[(2S,4aR,4bS,6aS,6bR,7S,7aR,10S,12aS,13aS,13bS)-4a,6a,7,10-tetramethyl-2,3,4,4a,4b,5,6,6a,6b,7,7a,8,9,10,11,12a,13,13a,13b,14-icosahydro-1H-nap htho[2',1':4,5]indeno[1,2-b]indolizin-2-yl]oxy}-2-{[(2R,4S,5R)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}tetrahydro-2H-pyran-4-yl]oxy}-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol (non -preferred name) | C45H73NO15

(2R,4R,5S)-2-{[(2S,4R,5R)-5-Hydroxy-6-(hydroxymethyl)-2-{[(2S,4aR,4bS,6aS,6bR,7S,7aR,10S,12aS,13aS,13bS)-4a,6a,7,10-tetramethyl-2,3,4,4a,4b,5,6,6a,6b,7,7a,8,9,10,11,12a,13,13a,13b,14-icosahydro-1H-nap htho[2',1':4,5]indeno[1,2-b]indolizin-2-yl]oxy}-2-{[(2R,4S,5R)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}tetrahydro-2H-pyran-4-yl]oxy}-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol (non -preferred name)

  • Molecular FormulaC45H73NO15
  • Average mass868.059 Da
  • Monoisotopic mass867.498047 Da
  • ChemSpider ID5145943

  • defined stereocentres - 20 of 25 defined stereocentres

More details:

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

(2R,4R,5S)-2-{[(2S,4R,5R)-5-Hydroxy-6-(hydroxymethyl)-2-{[(2S,4aR,4bS,6aS,6bR,7S,7aR,10S,12aS,13aS,13bS)-4a,6a,7,10-tetramethyl-2,3,4,4a,4b,5,6,6a,6b,7,7a,8,9,10,11,12a,13,13a,13b,14-icosahydro-1H-nap htho[2',1':4,5]indeno[1,2-b]indolizin-2-yl]oxy}-2-{[(2R,4S,5R)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}tetrahydro-2H-pyran-4-yl]oxy}-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol (non -preferred name) [ACD/IUPAC Name]
(2R,4R,5S)-2-{[(2S,4R,5R)-5-Hydroxy-6-(hydroxymethyl)-2-{[(2S,4aR,4bS,6aS,6bR,7S,7aR,10S,12aS,13aS,13bS)-4a,6a,7,10-tetramethyl-2,3,4,4a,4b,5,6,6a,6b,7,7a,8,9,10,11,12a,13,13a,13b,14-icosahydro-1H-nap htho[2',1':4,5]indeno[1,2-b]indolizin-2-yl]oxy}-2-{[(2R,4S,5R)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}tetrahydro-2H-pyran-4-yl]oxy}-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol (non -preferred name) [German] [ACD/IUPAC Name]
(2R,4R,5S)-2-{[(2S,4R,5R)-5-Hydroxy-6-(hydroxyméthyl)-2-{[(2S,4aR,4bS,6aS,6bR,7S,7aR,10S,12aS,13aS,13bS)-4a,6a,7,10-tétraméthyl-2,3,4,4a,4b,5,6,6a,6b,7,7a,8,9,10,11,12a,13,13a,13b,14-icosahydro-1H-nap hto[2',1':4,5]indéno[1,2-b]indolizin-2-yl]oxy}-2-{[(2R,4S,5R)-3,4,5-trihydroxy-6-méthyltétrahydro-2H-pyran-2-yl]oxy}tétrahydro-2H-pyran-4-yl]oxy}-6-(hydroxyméthyl)tétrahydro-2H-pyrane-3,4,5-triol (non -preferred name) [French] [ACD/IUPAC Name]
88251-32-5 [RN]
Solanine α

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

Prestwick_524 [DBID]
Prestwick0_000640 [DBID]
Prestwick1_000640 [DBID]
SPBio_002859 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.632
Molar Refractivity: 219.4±0.4 cm3
#H bond acceptors: 16
#H bond donors: 9
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 4
ACD/LogP: 6.74
ACD/LogD (pH 5.5): 1.61
ACD/BCF (pH 5.5): 1.77
ACD/KOC (pH 5.5): 6.89
ACD/LogD (pH 7.4): 1.64
ACD/BCF (pH 7.4): 1.92
ACD/KOC (pH 7.4): 7.47
Polar Surface Area: 241 Å2
Polarizability: 87.0±0.5 10-24cm3
Surface Tension: 73.0±5.0 dyne/cm
Molar Volume: 614.9±5.0 cm3

Click to predict properties on the Chemicalize site


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