ChemSpider 2D Image | Methyl [(1S,3S,5R,7S,8R,10S,12S,13S)-5-acetoxy-13-(3-furyl)-6,6,8,12-tetramethyl-17-methylene-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.0~1,12~.0~3,8~]heptadec-7-yl]acetate | C29H36O9

Methyl [(1S,3S,5R,7S,8R,10S,12S,13S)-5-acetoxy-13-(3-furyl)-6,6,8,12-tetramethyl-17-methylene-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.01,12.03,8]heptadec-7-yl]acetate

  • Molecular FormulaC29H36O9
  • Average mass528.591 Da
  • Monoisotopic mass528.235962 Da
  • ChemSpider ID23310449

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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Natural Product Updates

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

[(1S,3S,5R,7S,8R,10S,12S,13S)-5-Acétoxy-13-(3-furyl)-6,6,8,12-tétraméthyl-17-méthylène-9,15-dioxo-2,14-dioxatétracyclo[8.6.1.01,12.03,8]heptadéc-7-yl]acétate de méthyle [French] [ACD/IUPAC Name]
6,12a-Methano-2H,4H-pyrano[4,3-b][1]benzoxocin-8-acetic acid, 10-(acetyloxy)-4-(3-furanyl)undecahydro-4a,7a,9,9-tetramethyl-13-methylene-2,7-dioxo-, methyl ester, (4S,4aS,6S,7aR,8S,10R,11aS,12aS)- [ACD/Index Name]
Methyl [(1S,3S,5R,7S,8R,10S,12S,13S)-5-acetoxy-13-(3-furyl)-6,6,8,12-tetramethyl-17-methylene-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.01,12.03,8]heptadec-7-yl]acetate [ACD/IUPAC Name]
methyl [(4R,4aS,6S,7aR,8S,10R,11aS,12aS)-10-(acetyloxy)-4-(furan-3-yl)-4a,7a,9,9-tetramethyl-13-methylidene-2,7-dioxododecahydro-4H-6,12a-methanopyrano[4,3-b][1]benzoxocin-8-yl]acetate
Methyl-[(1S,3S,5R,7S,8R,10S,12S,13S)-5-acetoxy-13-(3-furyl)-6,6,8,12-tetramethyl-17-methylen-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.01,12.03,8]heptadec-7-yl]acetat [German] [ACD/IUPAC Name]
cipatrijugin A
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL400865/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 631.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 93.4±3.0 kJ/mol
Flash Point: 335.6±31.5 °C
Index of Refraction: 1.557
Molar Refractivity: 133.7±0.4 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 3.54
ACD/LogD (pH 5.5): 3.47
ACD/BCF (pH 5.5): 253.89
ACD/KOC (pH 5.5): 1831.71
ACD/LogD (pH 7.4): 3.47
ACD/BCF (pH 7.4): 253.89
ACD/KOC (pH 7.4): 1831.71
Polar Surface Area: 118 Å2
Polarizability: 53.0±0.5 10-24cm3
Surface Tension: 50.0±5.0 dyne/cm
Molar Volume: 415.6±5.0 cm3

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