ChemSpider 2D Image | thaimoluccensin C | C33H40O11

thaimoluccensin C

  • Molecular FormulaC33H40O11
  • Average mass612.664 Da
  • Monoisotopic mass612.257080 Da
  • ChemSpider ID26622934

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(1S,2R,5R,6R,13R,14S,17R,18S)-14-Acetoxy-6-(3-furyl)-13-hydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadec-10-en-17-yl 2-methylpropan
 oate [ACD/IUPAC Name]
(1S,2R,5R,6R,13R,14S,17R,18S)-14-Acetoxy-6-(3-furyl)-13-hydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadec-10-en-17-yl-2-methylpropan
 oat [German] [ACD/IUPAC Name]
2-Méthylpropanoate de (1S,2R,5R,6R,13R,14S,17R,18S)-14-acétoxy-6-(3-furyl)-13-hydroxy-18-(2-méthoxy-2-oxoéthyl)-1,5,15-triméthyl-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadéc-10-é 
n-17-yle [French] [ACD/IUPAC Name]
6,8-Methanocyclopenta[5,6]naphtho[2,1-c]pyran-9-acetic acid, 12-(acetyloxy)-1-(3-furanyl)-1,3,4,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-6-hydroxy-8,9a,11a-trimethyl-6a-(2-methyl-1-oxopropoxy)-3,5- dioxo-, methyl ester, (1R,6R,6aR,9S,9aS,9bR,11aR,12S)- [ACD/Index Name]
thaimoluccensin C
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL1808136/

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

Density: 1.4±0.1 g/cm3
Boiling Point: 688.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.0±3.0 kJ/mol
Flash Point: 370.0±31.5 °C
Index of Refraction: 1.584
Molar Refractivity: 151.8±0.4 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 2.42
ACD/LogD (pH 5.5): 3.41
ACD/BCF (pH 5.5): 228.42
ACD/KOC (pH 5.5): 1698.18
ACD/LogD (pH 7.4): 3.41
ACD/BCF (pH 7.4): 228.10
ACD/KOC (pH 7.4): 1695.81
Polar Surface Area: 156 Å2
Polarizability: 60.2±0.5 10-24cm3
Surface Tension: 57.7±5.0 dyne/cm
Molar Volume: 453.2±5.0 cm3

Click to predict properties on the Chemicalize site


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