ChemSpider 2D Image | Methyl (2R)-hydroxy[(1S,2R,4S,5S,6S,10R,11S,12R,13R,14R,15R,17S,18S)-4,12,14-triacetoxy-6-(3-furyl)-11,17-dihydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.0~2,11~.0~5,10~.0~13,17~]octadec-18-yl ]acetate | C33H42O14

Methyl (2R)-hydroxy[(1S,2R,4S,5S,6S,10R,11S,12R,13R,14R,15R,17S,18S)-4,12,14-triacetoxy-6-(3-furyl)-11,17-dihydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadec-18-yl ]acetate

  • Molecular FormulaC33H42O14
  • Average mass662.678 Da
  • Monoisotopic mass662.257446 Da
  • ChemSpider ID10017927

  • defined stereocentres - 13 of 14 defined stereocentres

More details:

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

(2R)-Hydroxy[(1S,2R,4S,5S,6S,10R,11S,12R,13R,14R,15R,17S,18S)-4,12,14-triacétoxy-6-(3-furyl)-11,17-dihydroxy-1,5,15-triméthyl-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadéc-18-yl]acétat e de méthyle [French] [ACD/IUPAC Name]
6,8-Methanocyclopenta[5,6]naphtho[2,1-c]pyran-9-acetic acid, 5,11,12-tris(acetyloxy)-1-(3-furanyl)hexadecahydro-α,4b,6a-trihydroxy-8,9a,11a-trimethyl-3-oxo-, methyl ester, (αR,1S,4aR,4bS,5R,6R ,6aS,8R,9S,9aS,9bR,11S,11aS,12R)- [ACD/Index Name]
Methyl (2R)-hydroxy[(1S,2R,4S,5S,6S,10R,11S,12R,13R,14R,15R,17S,18S)-4,12,14-triacetoxy-6-(3-furyl)-11,17-dihydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadec-18-yl ]acetate [ACD/IUPAC Name]
Methyl-(2R)-hydroxy[(1S,2R,4S,5S,6S,10R,11S,12R,13R,14R,15R,17S,18S)-4,12,14-triacetoxy-6-(3-furyl)-11,17-dihydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadec-18-yl ]acetat [German] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 732.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 112.3±3.0 kJ/mol
Flash Point: 397.0±32.9 °C
Index of Refraction: 1.594
Molar Refractivity: 157.0±0.4 cm3
#H bond acceptors: 14
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 0.26
ACD/LogD (pH 5.5): 1.07
ACD/BCF (pH 5.5): 3.82
ACD/KOC (pH 5.5): 90.84
ACD/LogD (pH 7.4): 1.07
ACD/BCF (pH 7.4): 3.82
ACD/KOC (pH 7.4): 90.84
Polar Surface Area: 205 Å2
Polarizability: 62.3±0.5 10-24cm3
Surface Tension: 65.1±5.0 dyne/cm
Molar Volume: 462.9±5.0 cm3

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