ChemSpider 2D Image | (2R,3S,6R,7E)-1-[(1S,3R,4R)-4-Hydroxy-3-methoxycyclohexyl]-2,6,8-trimethyl-5,9-dioxo-7-nonen-3-yl (2S)-1-[{(2R,3R,6S)-6-[(2S,3E,5E,7E,9S,11R)-2,13-dimethoxy-3,9,11-trimethyl-12-oxo-3,5,7-tridecatrien- 1-yl]-2-hydroxy-3-methyltetrahydro-2H-pyran-2-yl}(oxo)acetyl]-2-piperidinecarboxylate | C51H79NO13

(2R,3S,6R,7E)-1-[(1S,3R,4R)-4-Hydroxy-3-methoxycyclohexyl]-2,6,8-trimethyl-5,9-dioxo-7-nonen-3-yl (2S)-1-[{(2R,3R,6S)-6-[(2S,3E,5E,7E,9S,11R)-2,13-dimethoxy-3,9,11-trimethyl-12-oxo-3,5,7-tridecatrien- 1-yl]-2-hydroxy-3-methyltetrahydro-2H-pyran-2-yl}(oxo)acetyl]-2-piperidinecarboxylate

  • Molecular FormulaC51H79NO13
  • Average mass914.172 Da
  • Monoisotopic mass913.555115 Da
  • ChemSpider ID9258672

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 13 of 13 defined stereocentres

More details:

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

(2R,3S,6R,7E)-1-[(1S,3R,4R)-4-Hydroxy-3-methoxycyclohexyl]-2,6,8-trimethyl-5,9-dioxo-7-nonen-3-yl (2S)-1-[{(2R,3R,6S)-6-[(2S,3E,5E,7E,9S,11R)-2,13-dimethoxy-3,9,11-trimethyl-12-oxo-3,5,7-tridecatrien- 1-yl]-2-hydroxy-3-methyltetrahydro-2H-pyran-2-yl}(oxo)acetyl]-2-piperidinecarboxylate [ACD/IUPAC Name]
(2R,3S,6R,7E)-1-[(1S,3R,4R)-4-Hydroxy-3-methoxycyclohexyl]-2,6,8-trimethyl-5,9-dioxo-7-nonen-3-yl-(2S)-1-[{(2R,3R,6S)-6-[(2S,3E,5E,7E,9S,11R)-2,13-dimethoxy-3,9,11-trimethyl-12-oxo-3,5,7-tridecatrien- 1-yl]-2-hydroxy-3-methyltetrahydro-2H-pyran-2-yl}(oxo)acetyl]-2-piperidincarboxylat [German] [ACD/IUPAC Name]
(2S)-1-(2-{(2R,3R,6S)-6-[(2S,3E,5E,7E,9S,11R)-2,13-Diméthoxy-3,9,11-triméthyl-12-oxo-3,5,7-tridécatrién-1-yl]-2-hydroxy-3-méthyltétrahydro-2H-pyran-2-yl}-2-oxoacétyl)-2-pipéridinecarboxylate de (2R,3S ,6R,7E)-1-[(1S,3R,4R)-4-hydroxy-3-méthoxycyclohexyl]-2,6,8-triméthyl-5,9-dioxo-7-nonén-3-yle [French] [ACD/IUPAC Name]
2-Piperidinecarboxylic acid, 1-[2-[(2R,3R,6S)-6-[(2S,3E,5E,7E,9S,11R)-2,13-dimethoxy-3,9,11-trimethyl-12-oxo-3,5,7-tridecatrien-1-yl]tetrahydro-2-hydroxy-3-methyl-2H-pyran-2-yl]-1,2-dioxoethyl]-, (1S, 4R,5E)-1-[(1R)-2-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-1-methylethyl]-4,6-dimethyl-3,7-dioxo-5-hepten-1-yl ester, (2S)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 932.4±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 153.9±6.0 kJ/mol
Flash Point: 517.7±37.1 °C
Index of Refraction: 1.539
Molar Refractivity: 247.6±0.4 cm3
#H bond acceptors: 14
#H bond donors: 2
#Freely Rotating Bonds: 26
#Rule of 5 Violations: 2
ACD/LogP: 4.25
ACD/LogD (pH 5.5): 4.71
ACD/BCF (pH 5.5): 2233.78
ACD/KOC (pH 5.5): 8686.38
ACD/LogD (pH 7.4): 4.71
ACD/BCF (pH 7.4): 2232.26
ACD/KOC (pH 7.4): 8680.47
Polar Surface Area: 192 Å2
Polarizability: 98.2±0.5 10-24cm3
Surface Tension: 49.4±5.0 dyne/cm
Molar Volume: 790.8±5.0 cm3

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