ChemSpider 2D Image | (2R,3S,6R,7E)-1-[(1S,3R,4R)-4-(2-Hydroxyethoxy)-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-tri decatrien-1-yl]-2-hydroxy-3-methyltetrahydro-2H-pyran-2-yl}(oxo)acetyl]-2-piperidinecarboxylate | C53H83NO14

(2R,3S,6R,7E)-1-[(1S,3R,4R)-4-(2-Hydroxyethoxy)-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-tri decatrien-1-yl]-2-hydroxy-3-methyltetrahydro-2H-pyran-2-yl}(oxo)acetyl]-2-piperidinecarboxylate

  • Molecular FormulaC53H83NO14
  • Average mass958.224 Da
  • Monoisotopic mass957.581360 Da
  • ChemSpider ID58785248

  • 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-(2-Hydroxyethoxy)-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-tri decatrien-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-(2-Hydroxyethoxy)-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-tri decatrien-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-(2-hydroxyéthoxy)-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-(2-hydroxyethoxy)-3-methoxycyclohexyl]-1-methylethyl]-4,6-dimethyl-3,7-dioxo-5-hepten-1-yl ester, (2S)- [ACD/Index Name]
1708118-13-1 [RN]
Everolimus Retroaldol Degradation Product
everolimusretroaldoldegradationproduct
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 954.8±75.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 157.7±6.0 kJ/mol
    Flash Point: 531.3±37.1 °C
    Index of Refraction: 1.537
    Molar Refractivity: 258.6±0.4 cm3
    #H bond acceptors: 15
    #H bond donors: 2
    #Freely Rotating Bonds: 29
    #Rule of 5 Violations: 2
    ACD/LogP: 4.06
    ACD/LogD (pH 5.5): 4.75
    ACD/BCF (pH 5.5): 2403.40
    ACD/KOC (pH 5.5): 9153.55
    ACD/LogD (pH 7.4): 4.75
    ACD/BCF (pH 7.4): 2401.76
    ACD/KOC (pH 7.4): 9147.33
    Polar Surface Area: 202 Å2
    Polarizability: 102.5±0.5 10-24cm3
    Surface Tension: 49.5±5.0 dyne/cm
    Molar Volume: 828.5±5.0 cm3

    Click to predict properties on the Chemicalize site


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