ChemSpider 2D Image | (3S)-1-(2-Amino-2-oxoethyl)-3-pyrrolidinyl (1S,2R,3S,4S,6R,7S,8R)-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-4-vinyltricyclo[5.4.3.0~1,8~]tetradec-6-yl imidodicarbonate | C28H43N3O7

(3S)-1-(2-Amino-2-oxoethyl)-3-pyrrolidinyl (1S,2R,3S,4S,6R,7S,8R)-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-4-vinyltricyclo[5.4.3.01,8]tetradec-6-yl imidodicarbonate

  • Molecular FormulaC28H43N3O7
  • Average mass533.657 Da
  • Monoisotopic mass533.310120 Da
  • ChemSpider ID8341029

  • defined stereocentres - 8 of 9 defined stereocentres

More details:

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

(3S)-1-(2-Amino-2-oxoethyl)-3-pyrrolidinyl (1S,2R,3S,4S,6R,7S,8R)-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-4-vinyltricyclo[5.4.3.01,8]tetradec-6-yl imidodicarbonate [ACD/IUPAC Name]
(3S)-1-(2-Amino-2-oxoethyl)-3-pyrrolidinyl-(1S,2R,3S,4S,6R,7S,8R)-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-4-vinyltricyclo[5.4.3.01,8]tetradec-6-ylimidodicarbonat [German] [ACD/IUPAC Name]
Carbamic acid, N-[[[(3aS,4R,5S,6S,8R,9S,9aR)-6-ethenyldecahydro-5-hydroxy-4,6,9,10-tetramethyl-1-oxo-3a,9-propano-3aH-cyclopentacycloocten-8-yl]oxy]carbonyl]-, (3S)-1-(2-amino-2-oxoethyl)-3-pyrrolidin yl ester [ACD/Index Name]
Imidodicarbonate de (3S)-1-(2-amino-2-oxoéthyl)-3-pyrrolidinyle et de (1S,2R,3S,4S,6R,7S,8R)-3-hydroxy-2,4,7,14-tétraméthyl-9-oxo-4-vinyltricyclo[5.4.3.01,8]tétradéc-6-yle [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: 667.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.6 mmHg at 25°C
Enthalpy of Vaporization: 112.2±6.0 kJ/mol
Flash Point: 357.2±31.5 °C
Index of Refraction: 1.571
Molar Refractivity: 139.8±0.4 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 2.26
ACD/LogD (pH 5.5): 1.84
ACD/BCF (pH 5.5): 10.19
ACD/KOC (pH 5.5): 117.40
ACD/LogD (pH 7.4): 2.32
ACD/BCF (pH 7.4): 30.78
ACD/KOC (pH 7.4): 354.78
Polar Surface Area: 148 Å2
Polarizability: 55.4±0.5 10-24cm3
Surface Tension: 55.5±5.0 dyne/cm
Molar Volume: 425.8±5.0 cm3

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