ChemSpider 2D Image | (4S)-4-Amino-5-({(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2R)-2,6-dihydroxy-6-methyl-2-heptanyl]-12-hydroxy-4,4,8,10,14-pentamethylhexadecahydro-1H-cyclopenta[a]phenanthren-3-yl}oxy)-5-oxopentanoic acid (non-preferred name) | C35H61NO7

(4S)-4-Amino-5-({(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2R)-2,6-dihydroxy-6-methyl-2-heptanyl]-12-hydroxy-4,4,8,10,14-pentamethylhexadecahydro-1H-cyclopenta[a]phenanthren-3-yl}oxy)-5-oxopentanoic acid (non-preferred name)

  • Molecular FormulaC35H61NO7
  • Average mass607.861 Da
  • Monoisotopic mass607.444824 Da
  • ChemSpider ID35308507

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(4S)-4-Amino-5-({(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2R)-2,6-dihydroxy-6-methyl-2-heptanyl]-12-hydroxy-4,4,8,10,14-pentamethylhexadecahydro-1H-cyclopenta[a]phenanthren-3-yl}oxy)-5-oxopentanoic acid (non-preferred name) [ACD/IUPAC Name]
(4S)-4-Amino-5-({(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2R)-2,6-dihydroxy-6-methyl-2-heptanyl]-12-hydroxy-4,4,8,10,14-pentamethylhexadecahydro-1H-cyclopenta[a]phenanthren-3-yl}oxy)-5-oxopentansäure (n on-preferred name) [German] [ACD/IUPAC Name]
Acide (4S)-4-amino-5-({(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2R)-2,6-dihydroxy-6-méthyl-2-heptanyl]-12-hydroxy-4,4,8,10,14-pentaméthylhexadécahydro-1H-cyclopenta[a]phénanthrén-3-yl}oxy)-5-oxopentanoï que (non-preferred name) [French] [ACD/IUPAC Name]
L-Glutamic acid, 1-[(3β,12β,20R)-12,20,25-trihydroxydammaran-3-yl] ester [ACD/Index Name]
(20R)-3β-O-(L-glutamoyl)-dammarane-12β, 20, 25-triol

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

Density: 1.2±0.1 g/cm3
Boiling Point: 723.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.3 mmHg at 25°C
Enthalpy of Vaporization: 120.7±6.0 kJ/mol
Flash Point: 391.2±32.9 °C
Index of Refraction: 1.554
Molar Refractivity: 167.6±0.4 cm3
#H bond acceptors: 8
#H bond donors: 6
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: 5.85
ACD/LogD (pH 5.5): 2.93
ACD/BCF (pH 5.5): 25.88
ACD/KOC (pH 5.5): 72.63
ACD/LogD (pH 7.4): 2.85
ACD/BCF (pH 7.4): 21.62
ACD/KOC (pH 7.4): 60.67
Polar Surface Area: 150 Å2
Polarizability: 66.4±0.5 10-24cm3
Surface Tension: 52.2±5.0 dyne/cm
Molar Volume: 523.3±5.0 cm3

Click to predict properties on the Chemicalize site


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