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Search term: 8638849 (Found by CSID)
ChemSpider 2D Image | Brasilicardin A | C45H68N2O16

Brasilicardin A

  • Molecular FormulaC45H68N2O16
  • Average mass893.025 Da
  • Monoisotopic mass892.456909 Da
  • ChemSpider ID8638849

  • defined stereocentres - 19 of 19 defined stereocentres

More details:

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

(2S,3S)-4-[(1S,4aS,4bS,6S,7S,8aS,10aS)-6-({(2S,3R,4S,5S,6S)-4-{[(2S,3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-3-hydroxy-5-[(3-hydroxybenzoyl)oxy]-6-methylte trahydro-2H-pyran-2-yl}oxy)-7-hydroxy-2,4b,8,8,10a-pentamethyl-1,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1-phenanthrenyl]-2-amino-3-methoxybutanoic acid [ACD/IUPAC Name]
(2S,3S)-4-[(1S,4aS,4bS,6S,7S,8aS,10aS)-6-({(2S,3R,4S,5S,6S)-4-{[(2S,3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-3-hydroxy-5-[(3-hydroxybenzoyl)oxy]-6-methylte trahydro-2H-pyran-2-yl}oxy)-7-hydroxy-2,4b,8,8,10a-pentamethyl-1,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1-phenanthrenyl]-2-amino-3-methoxybutansäure [German] [ACD/IUPAC Name]
1-Phenanthrenebutanoic acid, 6-[[3-O-[2-(acetylamino)-2-deoxy-β-D-glucopyranosyl]-6-deoxy-4-O-(3-hydroxybenzoyl)-α-L-mannopyranosyl]oxy]-α-amino-1,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-7-
 hydroxy-β-methoxy-2,4b,8,8,10a-pentamethyl-, (αS,βS,1S,4aS,4bS,6S,7S,8aS,10aS)- [ACD/Index Name]
Acide (2S,3S)-4-[(1S,4aS,4bS,6S,7S,8aS,10aS)-6-({(2S,3R,4S,5S,6S)-4-{[(2S,3R,4R,5S,6R)-3-acétamido-4,5-dihydroxy-6-(hydroxyméthyl)tétrahydro-2H-pyran-2-yl]oxy}-3-hydroxy-5-[(3-hydroxybenzoyl)oxy]-6-mé thyltétrahydro-2H-pyran-2-yl}oxy)-7-hydroxy-2,4b,8,8,10a-pentaméthyl-1,4,4a,4b,5,6,7,8,8a,9,10,10a-dodécahydro-1-phénanthrényl]-2-amino-3-méthoxybutanoïque [French] [ACD/IUPAC Name]
Brasilicardin A

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

Density: 1.4±0.1 g/cm3
Boiling Point: 1034.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 158.4±3.0 kJ/mol
Flash Point: 579.3±34.3 °C
Index of Refraction: 1.611
Molar Refractivity: 225.3±0.4 cm3
#H bond acceptors: 18
#H bond donors: 10
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 4
ACD/LogP: 6.84
ACD/LogD (pH 5.5): 2.22
ACD/BCF (pH 5.5): 7.23
ACD/KOC (pH 5.5): 27.92
ACD/LogD (pH 7.4): 2.21
ACD/BCF (pH 7.4): 7.00
ACD/KOC (pH 7.4): 27.04
Polar Surface Area: 286 Å2
Polarizability: 89.3±0.5 10-24cm3
Surface Tension: 69.1±5.0 dyne/cm
Molar Volume: 648.6±5.0 cm3

Click to predict properties on the Chemicalize site


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