ChemSpider 2D Image | (1S,2R,3S,4S,6R,7R,8R,14R)-3-Hydroxy-2,4,7,14-tetramethyl-9-oxo-4-vinyltricyclo[5.4.3.0~1,8~]tetradec-6-yl {[5-(L-valylamino)-3-pyridinyl]sulfanyl}acetate | C32H47N3O5S

(1S,2R,3S,4S,6R,7R,8R,14R)-3-Hydroxy-2,4,7,14-tetramethyl-9-oxo-4-vinyltricyclo[5.4.3.01,8]tetradec-6-yl {[5-(L-valylamino)-3-pyridinyl]sulfanyl}acetate

  • Molecular FormulaC32H47N3O5S
  • Average mass585.798 Da
  • Monoisotopic mass585.323669 Da
  • ChemSpider ID34220297

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(1S,2R,3S,4S,6R,7R,8R,14R)-3-Hydroxy-2,4,7,14-tetramethyl-9-oxo-4-vinyltricyclo[5.4.3.01,8]tetradec-6-yl {[5-(L-valylamino)-3-pyridinyl]sulfanyl}acetate [ACD/IUPAC Name]
(1S,2R,3S,4S,6R,7R,8R,14R)-3-Hydroxy-2,4,7,14-tetramethyl-9-oxo-4-vinyltricyclo[5.4.3.01,8]tetradec-6-yl-{[5-(L-valylamino)-3-pyridinyl]sulfanyl}acetat [German] [ACD/IUPAC Name]
{[5-(L-Valylamino)-3-pyridinyl]sulfanyl}acétate de (1S,2R,3S,4S,6R,7R,8R,14R)-3-hydroxy-2,4,7,14-tétraméthyl-9-oxo-4-vinyltricyclo[5.4.3.01,8]tétradéc-6-yle [French] [ACD/IUPAC Name]
Acetic acid, 2-[[5-[[(2S)-2-amino-3-methyl-1-oxobutyl]amino]-3-pyridinyl]thio]-, (3aS,4R,5S,6S,8R,9R,9aR,10R)-6-ethenyldecahydro-5-hydroxy-4,6,9,10-tetramethyl-1-oxo-3a,9-propano-3aH-cyclopentacyclooc ten-8-yl ester [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 706.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 108.4±3.0 kJ/mol
Flash Point: 380.8±32.9 °C
Index of Refraction: 1.583
Molar Refractivity: 162.0±0.4 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 4.38
ACD/LogD (pH 5.5): 2.19
ACD/BCF (pH 5.5): 9.45
ACD/KOC (pH 5.5): 49.98
ACD/LogD (pH 7.4): 3.78
ACD/BCF (pH 7.4): 368.16
ACD/KOC (pH 7.4): 1946.32
Polar Surface Area: 157 Å2
Polarizability: 64.2±0.5 10-24cm3
Surface Tension: 54.7±5.0 dyne/cm
Molar Volume: 484.5±5.0 cm3

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