ChemSpider 2D Image | (2R,4S)-N-Butyl-4-hydroxy-2-methyl-4-[(4aS,7E,12R,15S,17aS)-15-methyl-14,17-dioxo-2,3,4,4a,6,9,11,12,13,14,15,16,17,17a-tetradecahydro-1H-pyrido[2,3-i][1,11,4,7]dithiadiazacyclopentadecin-12-yl]butana mide | C24H42N4O4S2

(2R,4S)-N-Butyl-4-hydroxy-2-methyl-4-[(4aS,7E,12R,15S,17aS)-15-methyl-14,17-dioxo-2,3,4,4a,6,9,11,12,13,14,15,16,17,17a-tetradecahydro-1H-pyrido[2,3-i][1,11,4,7]dithiadiazacyclopentadecin-12-yl]butana mide

  • Molecular FormulaC24H42N4O4S2
  • Average mass514.745 Da
  • Monoisotopic mass514.264771 Da
  • ChemSpider ID7826864

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(2R,4S)-N-Butyl-4-hydroxy-2-methyl-4-[(4aS,7E,12R,15S,17aS)-15-methyl-14,17-dioxo-2,3,4,4a,6,9,11,12,13,14,15,16,17,17a-tetradecahydro-1H-pyrido[2,3-i][1,11,4,7]dithiadiazacyclopentadecin-12-yl]butana mid [German] [ACD/IUPAC Name]
(2R,4S)-N-Butyl-4-hydroxy-2-methyl-4-[(4aS,7E,12R,15S,17aS)-15-methyl-14,17-dioxo-2,3,4,4a,6,9,11,12,13,14,15,16,17,17a-tetradecahydro-1H-pyrido[2,3-i][1,11,4,7]dithiadiazacyclopentadecin-12-yl]butana mide [ACD/IUPAC Name]
(2R,4S)-N-Butyl-4-hydroxy-2-méthyl-4-[(4aS,7E,12R,15S,17aS)-15-méthyl-14,17-dioxo-2,3,4,4a,6,9,11,12,13,14,15,16,17,17a-tétradécahydro-1H-pyrido[2,3-i][1,11,4,7]dithiadiazacyclopentadécin-12-yl]butana mide [French] [ACD/IUPAC Name]
14,15,16,17,17a-tetradecahydro-1H-5 ,10-dithia-1,13,16-triaza-benzocycl opentadecen-12-yl)-butyramide(2R,4S)-N-butyl-4-hydroxy-2-methyl- 4-((E)-(4as,12R,15S,17as)-15-methyl -14,17-dioxo-2,3,4,4a,6,9,11,12,13
1H-Pyrido[2,3-i][1,11,4,7]dithiadiazacyclopentadecine-12-butanamide, N-butyl-2,3,4,4a,6,9,11,12,13,14,15,16,17,17a-tetradecahydro-γ-hydroxy-α,15-dimethyl-14,17-dioxo-, (αR,γS,4aS,7E,12 
R,15S,17aS)- [ACD/Index Name]
(2R,4S)-N-BUTYL-4-HYDROXY-2-METHYL- 4-((E)-(4AS,12R,15S,17AS)-15-METHYL -14,17-DIOXO-2,3,4,4A,6,9,11,12,13, 14,15,16,17,17A-TETRADECAHYDRO-1H-5 ,10-DITHIA-1,13,16-TRIAZA-BENZOCYCL OPENTADECEN-12-YL)-BUTYRAMIDE
AXF
BDF488

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

Density: 1.1±0.1 g/cm3
Boiling Point: 839.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 138.7±6.0 kJ/mol
Flash Point: 461.2±34.3 °C
Index of Refraction: 1.514
Molar Refractivity: 140.3±0.3 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 0.33
ACD/LogD (pH 5.5): -0.78
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.01
ACD/LogD (pH 7.4): 0.87
ACD/BCF (pH 7.4): 2.15
ACD/KOC (pH 7.4): 45.69
Polar Surface Area: 170 Å2
Polarizability: 55.6±0.5 10-24cm3
Surface Tension: 38.0±3.0 dyne/cm
Molar Volume: 466.4±3.0 cm3

Click to predict properties on the Chemicalize site


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