ChemSpider 2D Image | (1S,5S,6R,9S,15E,20R)-6-[(2S)-2-Butanyl]-5-hydroxy-20-[2-(methylsulfinyl)ethyl]-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone | C23H37N3O7S3

(1S,5S,6R,9S,15E,20R)-6-[(2S)-2-Butanyl]-5-hydroxy-20-[2-(methylsulfinyl)ethyl]-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone

  • Molecular FormulaC23H37N3O7S3
  • Average mass563.751 Da
  • Monoisotopic mass563.179382 Da
  • ChemSpider ID26636576
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 7 defined stereocentres


More details:






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

(1S,5S,6R,9S,15E,20R)-6-[(2S)-2-Butanyl]-5-hydroxy-20-[2-(methylsulfinyl)ethyl]-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-en-3,8,18,21-tetron [German] [ACD/IUPAC Name]
(1S,5S,6R,9S,15E,20R)-6-[(2S)-2-Butanyl]-5-hydroxy-20-[2-(methylsulfinyl)ethyl]-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone [ACD/IUPAC Name]
(1S,5S,6R,9S,15E,20R)-6-[(2S)-2-Butanyl]-5-hydroxy-20-[2-(méthylsulfinyl)éthyl]-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ène-3,8,18,21-tétrone [French] [ACD/IUPAC Name]
2-Oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone, 5-hydroxy-6-[(1S)-1-methylpropyl]-20-[2-(methylsulfinyl)ethyl]-, (1S,5S,6R,9S,15E,20R)- [ACD/Index Name]
10.1016/j.ejmech.2012.12.023
Spiruchostatin C

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 978.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 161.7±6.0 kJ/mol
Flash Point: 545.8±34.3 °C
Index of Refraction: 1.536
Molar Refractivity: 142.9±0.3 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: -1.54
ACD/LogD (pH 5.5): -0.51
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 12.56
ACD/LogD (pH 7.4): -0.51
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 12.56
Polar Surface Area: 221 Å2
Polarizability: 56.6±0.5 10-24cm3
Surface Tension: 45.4±3.0 dyne/cm
Molar Volume: 457.9±3.0 cm3

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