ChemSpider 2D Image | Methyl [(1S,3S,4S,5S,10R,14R,15S,16R,18S,19S,20R,22S)-22-acetoxy-5-(3-furyl)-3,15,16-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]acetate | C31H36O13

Methyl [(1S,3S,4S,5S,10R,14R,15S,16R,18S,19S,20R,22S)-22-acetoxy-5-(3-furyl)-3,15,16-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]acetate

  • Molecular FormulaC31H36O13
  • Average mass616.610 Da
  • Monoisotopic mass616.215576 Da
  • ChemSpider ID35517155

  • defined stereocentres - 12 of 13 defined stereocentres

More details:

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

[(1S,3S,4S,5S,10R,14R,15S,16R,18S,19S,20R,22S)-22-Acétoxy-5-(3-furyl)-3,15,16-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]doc os-8-én-19-yl]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, 15-(acetyloxy)-1-(3-furanyl)-3,7a,8,8a,10,11,11a,12,13,13a-decahydro-8,8a,13-trihydroxy-6,10,11a,13a -tetramethyl-3-oxo-, methyl ester, (1S,4bR,7aR,8S,8aR,10S,11S,11aR,11bS,13S,13aS,15S)- [ACD/Index Name]
Methyl [(1S,3S,4S,5S,10R,14R,15S,16R,18S,19S,20R,22S)-22-acetoxy-5-(3-furyl)-3,15,16-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]acetate [ACD/IUPAC Name]
Methyl-[(1S,3S,4S,5S,10R,14R,15S,16R,18S,19S,20R,22S)-22-acetoxy-5-(3-furyl)-3,15,16-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]acetat [German] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 735.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 112.7±3.0 kJ/mol
Flash Point: 398.9±32.9 °C
Index of Refraction: 1.650
Molar Refractivity: 145.0±0.4 cm3
#H bond acceptors: 13
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 3.49
ACD/LogD (pH 5.5): 2.79
ACD/BCF (pH 5.5): 78.16
ACD/KOC (pH 5.5): 788.12
ACD/LogD (pH 7.4): 2.79
ACD/BCF (pH 7.4): 78.15
ACD/KOC (pH 7.4): 788.10
Polar Surface Area: 180 Å2
Polarizability: 57.5±0.5 10-24cm3
Surface Tension: 74.1±5.0 dyne/cm
Molar Volume: 397.7±5.0 cm3

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