ChemSpider 2D Image | (2S,3R,4S,5S,2'S,3'R,4'S,5'S)-N,N'-[({(4S)-4-[(3S,8S,9R,10R,12R,13S,14R,17S)-3,12-Dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl}imino)di-3,1-propanediyl]bis(2,3,4,5 ,6-pentahydroxyhexanamide) (non-preferred name) | C42H75N3O15

(2S,3R,4S,5S,2'S,3'R,4'S,5'S)-N,N'-[({(4S)-4-[(3S,8S,9R,10R,12R,13S,14R,17S)-3,12-Dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl}imino)di-3,1-propanediyl]bis(2,3,4,5 ,6-pentahydroxyhexanamide) (non-preferred name)

  • Molecular FormulaC42H75N3O15
  • Average mass862.056 Da
  • Monoisotopic mass861.519836 Da
  • ChemSpider ID113598792

  • defined stereocentres - 17 of 18 defined stereocentres

More details:

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

(2S,3R,4S,5S,2'S,3'R,4'S,5'S)-N,N'-[({(4S)-4-[(3S,8S,9R,10R,12R,13S,14R,17S)-3,12-Dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl}imino)di-3,1-propandiyl]bis(2,3,4,5, 6-pentahydroxyhexanamid) (non-preferred name) [German] [ACD/IUPAC Name]
(2S,3R,4S,5S,2'S,3'R,4'S,5'S)-N,N'-[({(4S)-4-[(3S,8S,9R,10R,12R,13S,14R,17S)-3,12-Dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl}imino)di-3,1-propanediyl]bis(2,3,4,5 ,6-pentahydroxyhexanamide) (non-preferred name) [ACD/IUPAC Name]
(2S,3R,4S,5S,2'S,3'R,4'S,5'S)-N,N'-[({(4S)-4-[(3S,8S,9R,10R,12R,13S,14R,17S)-3,12-Dihydroxy-10,13-diméthylhexadécahydro-1H-cyclopenta[a]phénanthrén-17-yl]pentanoyl}imino)di-3,1-propanediyl]bis(2,3,4,5 ,6-pentahydroxyhexanamide) (non-preferred name) [French] [ACD/IUPAC 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: 1161.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 193.8±6.0 kJ/mol
Flash Point: 656.2±34.3 °C
Index of Refraction: 1.590
Molar Refractivity: 217.5±0.3 cm3
#H bond acceptors: 18
#H bond donors: 14
#Freely Rotating Bonds: 22
#Rule of 5 Violations: 3
ACD/LogP: -3.11
ACD/LogD (pH 5.5): -2.79
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.79
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 321 Å2
Polarizability: 86.2±0.5 10-24cm3
Surface Tension: 68.9±3.0 dyne/cm
Molar Volume: 644.7±3.0 cm3

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