ChemSpider 2D Image | Methyl (2R,3S,6S,8S,9S,10R,11S,12R,13S)-3-{[(2E)-4-acetoxy-3,4-dimethyl-2-pentenoyl]oxy}-8-acetyl-11,12-dihydroxy-9-(2-methoxy-2-oxoethyl)-4-oxo-5,14-dioxatetracyclo[8.5.0.0~1,6~.0~2,13~]pentadecane-1
3-carboxylate | C29H38O14

Methyl (2R,3S,6S,8S,9S,10R,11S,12R,13S)-3-{[(2E)-4-acetoxy-3,4-dimethyl-2-pentenoyl]oxy}-8-acetyl-11,12-dihydroxy-9-(2-methoxy-2-oxoethyl)-4-oxo-5,14-dioxatetracyclo[8.5.0.01,6.02,13]pentadecane-1 3-carboxylate

  • Molecular FormulaC29H38O14
  • Average mass610.604 Da
  • Monoisotopic mass610.226135 Da
  • ChemSpider ID4943753
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 10 defined stereocentres


More details:






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

(2R,3S,6S,8S,9S,10R,11S,12R,13S)-3-{[(2E)-4-Acétoxy-3,4-diméthyl-2-pentenoyl]oxy}-8-acétyl-11,12-dihydroxy-9-(2-méthoxy-2-oxoéthyl)-4-oxo-5,14-dioxatétracyclo[8.5.0.01,6.02,13]pentadécane-13-carbo xylate de méthyle [French] [ACD/IUPAC Name]
2H-4,9b-(Epoxymethano)naphtho[1,8-bc]pyran-7-acetic acid, 8-acetyl-3-[[(2E)-4-(acetyloxy)-3,4-dimethyl-1-oxo-2-penten-1-yl]oxy]decahydro-5,6-dihydroxy-4-(methoxycarbonyl)-2-oxo-, methyl ester, (3S,3aR ,4S,5R,6S,6aR,7S,8S,9aS)- [ACD/Index Name]
Methyl (2R,3S,6S,8S,9S,10R,11S,12R,13S)-3-{[(2E)-4-acetoxy-3,4-dimethyl-2-pentenoyl]oxy}-8-acetyl-11,12-dihydroxy-9-(2-methoxy-2-oxoethyl)-4-oxo-5,14-dioxatetracyclo[8.5.0.01,6.02,13]pentadecane-1 3-carboxylate [ACD/IUPAC Name]
Methyl-(2R,3S,6S,8S,9S,10R,11S,12R,13S)-3-{[(2E)-4-acetoxy-3,4-dimethyl-2-pentenoyl]oxy}-8-acetyl-11,12-dihydroxy-9-(2-methoxy-2-oxoethyl)-4-oxo-5,14-dioxatetracyclo[8.5.0.01,6.02,13]pentadecan-13 -carboxylat [German] [ACD/IUPAC Name]
132587-60-1 [RN]
3,10-Ethano-1H,8H-furo(3,4-d)(1)benzopyran-9-acetic acid, 8-acetyl-4-((4-(acetyloxy)-3,4-dimethyl-1-oxo-2-pentenyl)oxy)octahydro-11,12-dihydroxy-3-(methoxycarbonyl)-9-methyl-5-oxo-, (3S-(3α,3aα,4α(E),6aα,8α,9β,10α,10aS*,11S*,12R*))-
Bruceanic Acid C

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 748.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.7 mmHg at 25°C
Enthalpy of Vaporization: 124.5±6.0 kJ/mol
Flash Point: 238.9±26.4 °C
Index of Refraction: 1.561
Molar Refractivity: 141.9±0.4 cm3
#H bond acceptors: 14
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 1.79
ACD/LogD (pH 5.5): 1.29
ACD/BCF (pH 5.5): 5.60
ACD/KOC (pH 5.5): 119.49
ACD/LogD (pH 7.4): 1.29
ACD/BCF (pH 7.4): 5.60
ACD/KOC (pH 7.4): 119.49
Polar Surface Area: 198 Å2
Polarizability: 56.3±0.5 10-24cm3
Surface Tension: 59.5±5.0 dyne/cm
Molar Volume: 438.3±5.0 cm3

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