Found 1 result

Search term: 81361116 (Found by CSID)
ChemSpider 2D Image | dechdigliotoxin B | C29H34N4O10S3

dechdigliotoxin B

  • Molecular FormulaC29H34N4O10S3
  • Average mass694.796 Da
  • Monoisotopic mass694.143677 Da
  • ChemSpider ID81361116

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(3S,5aS,6S,10aR)-10a-Hydroxy-3-{[(3S,5aS,6S,10aR)-6-hydroxy-3-(hydroxymethyl)-2-methyl-3-(methylsulfanyl)-1,4-dioxo-1,2,3,4,6,10-hexahydropyrazino[1,2-a]indol-10a(5aH)-yl]disulfanyl}-3-(hydroxymethyl) -2-methyl-1,4-dioxo-1,2,3,4,5a,6,10,10a-octahydropyrazino[1,2-a]indol-6-yl acetate [ACD/IUPAC Name]
(3S,5aS,6S,10aR)-10a-Hydroxy-3-{[(3S,5aS,6S,10aR)-6-hydroxy-3-(hydroxymethyl)-2-methyl-3-(methylsulfanyl)-1,4-dioxo-1,2,3,4,6,10-hexahydropyrazino[1,2-a]indol-10a(5aH)-yl]disulfanyl}-3-(hydroxymethyl) -2-methyl-1,4-dioxo-1,2,3,4,5a,6,10,10a-octahydropyrazino[1,2-a]indol-6-yl-acetat [German] [ACD/IUPAC Name]
Acétate de (3S,5aS,6S,10aR)-10a-hydroxy-3-{[(3S,5aS,6S,10aR)-6-hydroxy-3-(hydroxyméthyl)-2-méthyl-3-(méthylsulfanyl)-1,4-dioxo-1,2,3,4,6,10-hexahydropyrazino[1,2-a]indol-10a(5aH)-yl]disulfanyl}-3-(hyd roxyméthyl)-2-méthyl-1,4-dioxo-1,2,3,4,5a,6,10,10a-octahydropyrazino[1,2-a]indol-6-yle [French] [ACD/IUPAC Name]
dechdigliotoxin B
Pyrazino[1,2-a]indole-1,4-dione, 6-(acetyloxy)-3-[[(3S,5aS,6S,10aR)-1,2,3,4,6,10-hexahydro-6-hydroxy-3-(hydroxymethyl)-2-methyl-3-(methylthio)-1,4-dioxopyrazino[1,2-a]indol-10a(5aH)-yl]dithio]-2,3,5a, 6,10,10a-hexahydro-10a-hydroxy-3-(hydroxymethyl)-2-methyl-, (3S,5aS,6S,10aR)- [ACD/Index Name]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 1037.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 171.8±6.0 kJ/mol
Flash Point: 581.5±34.3 °C
Index of Refraction: 1.769
Molar Refractivity: 171.2±0.4 cm3
#H bond acceptors: 14
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 1.22
ACD/LogD (pH 5.5): 0.98
ACD/BCF (pH 5.5): 3.24
ACD/KOC (pH 5.5): 80.76
ACD/LogD (pH 7.4): 0.97
ACD/BCF (pH 7.4): 3.24
ACD/KOC (pH 7.4): 80.71
Polar Surface Area: 264 Å2
Polarizability: 67.9±0.5 10-24cm3
Surface Tension: 102.3±5.0 dyne/cm
Molar Volume: 412.4±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement