ChemSpider 2D Image | Thailandepsin A | C23H37N3O6S3

Thailandepsin A

  • Molecular FormulaC23H37N3O6S3
  • Average mass547.751 Da
  • Monoisotopic mass547.184448 Da
  • ChemSpider ID65321551

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 6 defined stereocentres

More details:

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

(5S,6S,7E,9S,15E,18Z,20R,21Z)-6-[(2S)-2-Butanyl]-5,8,18,21-tetrahydroxy-20-[2-(methylsulfanyl)ethyl]-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docosa-7,15,18,21-tetraen-3-on [German] [ACD/IUPAC Name]
(5S,6S,7E,9S,15E,18Z,20R,21Z)-6-[(2S)-2-Butanyl]-5,8,18,21-tetrahydroxy-20-[2-(methylsulfanyl)ethyl]-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docosa-7,15,18,21-tetraen-3-one [ACD/IUPAC Name]
(5S,6S,7E,9S,15E,18Z,20R,21Z)-6-[(2S)-2-Butanyl]-5,8,18,21-tétrahydroxy-20-[2-(méthylsulfanyl)éthyl]-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docosa-7,15,18,21-tétraén-3-one [French] [ACD/IUPAC Name]
2-Oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docosa-7,15,18,21-tetraen-3-one, 5,8,18,21-tetrahydroxy-6-[(1S)-1-methylpropyl]-20-[2-(methylthio)ethyl]-, (5S,6S,7E,9S,15E,18Z,20R,21Z)- [ACD/Index Name]
Thailandepsin A

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

Density: 1.4±0.1 g/cm3
Boiling Point: 830.5±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 137.3±6.0 kJ/mol
Flash Point: 456.1±37.1 °C
Index of Refraction: 1.637
Molar Refractivity: 141.1±0.5 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 0.50
ACD/LogD (pH 5.5): 1.02
ACD/BCF (pH 5.5): 3.27
ACD/KOC (pH 5.5): 74.35
ACD/LogD (pH 7.4): 0.87
ACD/BCF (pH 7.4): 2.27
ACD/KOC (pH 7.4): 51.64
Polar Surface Area: 220 Å2
Polarizability: 56.0±0.5 10-24cm3
Surface Tension: 53.9±7.0 dyne/cm
Molar Volume: 393.3±7.0 cm3

Click to predict properties on the Chemicalize site


Advertisement