ChemSpider 2D Image | (1R,2R,3S,4S,6R,7S,8R,14S)-4-Ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.0~1,8~]tetradec-6-yl [(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetate | C24H38N4O4S

(1R,2R,3S,4S,6R,7S,8R,14S)-4-Ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.01,8]tetradec-6-yl [(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetate

  • Molecular FormulaC24H38N4O4S
  • Average mass478.648 Da
  • Monoisotopic mass478.261383 Da
  • ChemSpider ID62363156

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1R,2R,3S,4S,6R,7S,8R,14S)-4-Ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.01,8]tetradec-6-yl [(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetate [ACD/IUPAC Name]
(1R,2R,3S,4S,6R,7S,8R,14S)-4-Ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.01,8]tetradec-6-yl-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetat [German] [ACD/IUPAC Name]
[(5-Amino-1H-1,2,4-triazol-3-yl)sulfanyl]acétate de (1R,2R,3S,4S,6R,7S,8R,14S)-4-éthyl-3-hydroxy-2,4,7,14-tétraméthyl-9-oxotricyclo[5.4.3.01,8]tétradéc-6-yle [French] [ACD/IUPAC Name]
Acetic acid, 2-[(5-amino-1H-1,2,4-triazol-3-yl)thio]-, (3aR,4R,5S,6S,8R,9S,9aR,10S)-6-ethyldecahydro-5-hydroxy-4,6,9,10-tetramethyl-1-oxo-3a,9-propano-3aH-cyclopentacycloocten-8-yl ester [ACD/Index 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: 659.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.0±3.0 kJ/mol
Flash Point: 352.6±34.3 °C
Index of Refraction: 1.591
Molar Refractivity: 127.1±0.4 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.26
ACD/LogD (pH 5.5): 4.02
ACD/BCF (pH 5.5): 670.22
ACD/KOC (pH 5.5): 3665.85
ACD/LogD (pH 7.4): 4.02
ACD/BCF (pH 7.4): 671.54
ACD/KOC (pH 7.4): 3673.06
Polar Surface Area: 156 Å2
Polarizability: 50.4±0.5 10-24cm3
Surface Tension: 62.0±5.0 dyne/cm
Molar Volume: 376.3±5.0 cm3

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