ChemSpider 2D Image | Simotaxel | C46H57NO15S

Simotaxel

  • Molecular FormulaC46H57NO15S
  • Average mass896.008 Da
  • Monoisotopic mass895.344910 Da
  • ChemSpider ID9460994

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(2α,5β,7β,10β,13α)-4-Acetoxy-10-[(cyclopentylcarbonyl)oxy]-1,7-dihydroxy-13-{[(2R,3R)-2-hydroxy-3-[(isopropoxycarbonyl)amino]-3-(2-thienyl)propanoyl]oxy}-9-oxo-5,20-epoxytax-11-en-2-y 
l benzoate [ACD/IUPAC Name]
(2α,5β,7β,10β,13α)-4-Acetoxy-10-[(cyclopentylcarbonyl)oxy]-1,7-dihydroxy-13-{[(2R,3R)-2-hydroxy-3-[(isopropoxycarbonyl)amino]-3-(2-thienyl)propanoyl]oxy}-9-oxo-5,20-epoxytax-11-en-2-y 
l-benzoat [German] [ACD/IUPAC Name]
2-Thiophenepropanoic acid, α-hydroxy-β-[[(1-methylethoxy)carbonyl]amino]-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12b-(acetyloxy)-12-(benzoyloxy)-6-[(cyclopentylcarbonyl)oxy]-2a,3,4,4a,5,6,9,10,1 1,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, (αR,βR)- [ACD/Index Name]
791635-59-1 [RN]
Benzoate de (2α,5β,7β,10β,13α)-4-acétoxy-10-[(cyclopentylcarbonyl)oxy]-1,7-dihydroxy-13-{[(2R,3R)-2-hydroxy-3-[(isopropoxycarbonyl)amino]-3-(2-thiényl)propanoyl]oxy}-9-oxo-5,20-époxyt 
ax-11-én-2-yle [French] [ACD/IUPAC Name]
E1M30YOE59
Simotaxel [USAN]
UNII:E1M30YOE59
UNII-E1M30YOE59

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

8714 [DBID]
MST-997 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 938.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 143.1±3.0 kJ/mol
Flash Point: 521.5±34.3 °C
Index of Refraction: 1.616
Molar Refractivity: 224.8±0.4 cm3
#H bond acceptors: 16
#H bond donors: 4
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 3
ACD/LogP: 8.01
ACD/LogD (pH 5.5): 4.91
ACD/BCF (pH 5.5): 3186.49
ACD/KOC (pH 5.5): 11201.23
ACD/LogD (pH 7.4): 4.91
ACD/BCF (pH 7.4): 3185.30
ACD/KOC (pH 7.4): 11197.03
Polar Surface Area: 259 Å2
Polarizability: 89.1±0.5 10-24cm3
Surface Tension: 66.1±5.0 dyne/cm
Molar Volume: 643.4±5.0 cm3

Click to predict properties on the Chemicalize site


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