ChemSpider 2D Image | Methyl [(1S,2R,5R,6R,13S,14R,15S,17S,18S)-14-acetoxy-6-(3-furyl)-17-hydroxy-1,5,15-trimethyl-8,12-dioxo-7-oxapentacyclo[13.2.1.0~2,11~.0~5,10~.0~13,17~]octadec-10-en-18-yl]acetate | C29H34O9

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

  • Molecular FormulaC29H34O9
  • Average mass526.575 Da
  • Monoisotopic mass526.220276 Da
  • ChemSpider ID24665341

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

[(1S,2R,5R,6R,13S,14R,15S,17S,18S)-14-Acétoxy-6-(3-furyl)-17-hydroxy-1,5,15-triméthyl-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadéc-10-én-18-yl]acétate de méthyle [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-6a-hydroxy-8,9a,11a-trimethyl-3,5-dioxo-, methyl ester, (1R, 6S,6aS,8S,9S,9aS,9bR,11aR,12R)- [ACD/Index Name]
Methyl [(1S,2R,5R,6R,13S,14R,15S,17S,18S)-14-acetoxy-6-(3-furyl)-17-hydroxy-1,5,15-trimethyl-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadec-10-en-18-yl]acetate [ACD/IUPAC Name]
Methyl-[(1S,2R,5R,6R,13S,14R,15S,17S,18S)-14-acetoxy-6-(3-furyl)-17-hydroxy-1,5,15-trimethyl-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadec-10-en-18-yl]acetat [German] [ACD/IUPAC Name]
moluccensin J

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

Density: 1.4±0.1 g/cm3
Boiling Point: 652.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.0±3.0 kJ/mol
Flash Point: 348.3±31.5 °C
Index of Refraction: 1.596
Molar Refractivity: 131.4±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 1.45
ACD/LogD (pH 5.5): 2.57
ACD/BCF (pH 5.5): 53.03
ACD/KOC (pH 5.5): 597.03
ACD/LogD (pH 7.4): 2.57
ACD/BCF (pH 7.4): 53.03
ACD/KOC (pH 7.4): 597.03
Polar Surface Area: 129 Å2
Polarizability: 52.1±0.5 10-24cm3
Surface Tension: 58.4±5.0 dyne/cm
Molar Volume: 386.0±5.0 cm3

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