ChemSpider 2D Image | Methyl (2R)-[(1S,3S,4S,5S,10R,14R,15S,16R,18R,19S,20R,22S)-3-acetoxy-5-(3-furyl)-15,16,22-trihydroxy-4,12,18,20-tetramethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.1~15,18~.0~1,10~.0~4,9~.0~10,14~. 0~16,20~]docos-8-en-19-yl](hydroxy)acetate | C31H36O14

Methyl (2R)-[(1S,3S,4S,5S,10R,14R,15S,16R,18R,19S,20R,22S)-3-acetoxy-5-(3-furyl)-15,16,22-trihydroxy-4,12,18,20-tetramethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.115,18.01,10.04,9.010,14. 016,20]docos-8-en-19-yl](hydroxy)acetate

  • Molecular FormulaC31H36O14
  • Average mass632.609 Da
  • Monoisotopic mass632.210510 Da
  • ChemSpider ID35516998

  • defined stereocentres - 13 of 14 defined stereocentres

More details:

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

(2R)-[(1S,3S,4S,5S,10R,14R,15S,16R,18R,19S,20R,22S)-3-Acétoxy-5-(3-furyl)-15,16,22-trihydroxy-4,12,18,20-tétraméthyl-7-oxo-6,11,13,21-tétraoxaheptacyclo[10.8.1.115,18.01,10.04,9.010,14.016,20 ]docos-8-én-19-yl](hydroxy)acétate de méthyle [French] [ACD/IUPAC Name]
9H-6,11b-Epoxy-8,10-methano-1H-cyclopenta[5,6][1,3]dioxolo[8,8a]naphtho[2,1-c]pyran-11-acetic acid, 13-(acetyloxy)-1-(3-furanyl)-3,7a,8,8a,10,11,11a,12,13,13a-decahydro-α,8,8a,15-tetrahydroxy-6,10 ,11a,13a-tetramethyl-3-oxo-, methyl ester, (αR,1S,4bR,7aR,8S,8aR,10R,11S,11aR,11bS,13S,13aS,15S)- [ACD/Index Name]
Methyl (2R)-[(1S,3S,4S,5S,10R,14R,15S,16R,18R,19S,20R,22S)-3-acetoxy-5-(3-furyl)-15,16,22-trihydroxy-4,12,18,20-tetramethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.115,18.01,10.04,9.010,14. 016,20]docos-8-en-19-yl](hydroxy)acetate [ACD/IUPAC Name]
Methyl-(2R)-[(1S,3S,4S,5S,10R,14R,15S,16R,18R,19S,20R,22S)-3-acetoxy-5-(3-furyl)-15,16,22-trihydroxy-4,12,18,20-tetramethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.115,18.01,10.04,9.010,14. 016,20]docos-8-en-19-yl](hydroxy)acetat [German] [ACD/IUPAC Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 766.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 117.1±3.0 kJ/mol
Flash Point: 417.2±32.9 °C
Index of Refraction: 1.663
Molar Refractivity: 146.5±0.4 cm3
#H bond acceptors: 14
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 3.48
ACD/LogD (pH 5.5): 2.56
ACD/BCF (pH 5.5): 52.33
ACD/KOC (pH 5.5): 591.39
ACD/LogD (pH 7.4): 2.56
ACD/BCF (pH 7.4): 52.33
ACD/KOC (pH 7.4): 591.37
Polar Surface Area: 201 Å2
Polarizability: 58.1±0.5 10-24cm3
Surface Tension: 79.8±5.0 dyne/cm
Molar Volume: 395.5±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement