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Search term: DQQBLGJALGOFPM-JCNPUBELSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | (1S,2R,3S,4R,6R,7R,8R,14R)-4-Ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.0~1,8~]tetradec-6-yl {[(3S)-1-(L-valyl)-3-piperidinyl]sulfanyl}acetate | C32H54N2O5S

(1S,2R,3S,4R,6R,7R,8R,14R)-4-Ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.01,8]tetradec-6-yl {[(3S)-1-(L-valyl)-3-piperidinyl]sulfanyl}acetate

  • Molecular FormulaC32H54N2O5S
  • Average mass578.847 Da
  • Monoisotopic mass578.375366 Da
  • ChemSpider ID59051768

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(1S,2R,3S,4R,6R,7R,8R,14R)-4-Ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.01,8]tetradec-6-yl {[(3S)-1-(L-valyl)-3-piperidinyl]sulfanyl}acetate [ACD/IUPAC Name]
(1S,2R,3S,4R,6R,7R,8R,14R)-4-Ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.01,8]tetradec-6-yl-{[(3S)-1-(L-valyl)-3-piperidinyl]sulfanyl}acetat [German] [ACD/IUPAC Name]
{[(3S)-1-(L-Valyl)-3-pipéridinyl]sulfanyl}acétate de (1S,2R,3S,4R,6R,7R,8R,14R)-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-[[(3S)-1-[(2S)-2-amino-3-methyl-1-oxobutyl]-3-piperidinyl]thio]-, (3aS,4R,5S,6R,8R,9R,9aR,10R)-6-ethyldecahydro-5-hydroxy-4,6,9,10-tetramethyl-1-oxo-3a,9-propano-3aH-cyclopentacycloocte n-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: 693.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.9 mmHg at 25°C
Enthalpy of Vaporization: 116.2±6.0 kJ/mol
Flash Point: 373.4±31.5 °C
Index of Refraction: 1.558
Molar Refractivity: 161.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 5.41
ACD/LogD (pH 5.5): 1.94
ACD/BCF (pH 5.5): 3.35
ACD/KOC (pH 5.5): 11.68
ACD/LogD (pH 7.4): 3.20
ACD/BCF (pH 7.4): 61.61
ACD/KOC (pH 7.4): 215.22
Polar Surface Area: 135 Å2
Polarizability: 63.8±0.5 10-24cm3
Surface Tension: 49.9±5.0 dyne/cm
Molar Volume: 499.6±5.0 cm3

Click to predict properties on the Chemicalize site


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