ChemSpider 2D Image | (−)-Isoreserpine | C33H40N2O9

(−)-Isoreserpine

  • Molecular FormulaC33H40N2O9
  • Average mass608.679 Da
  • Monoisotopic mass608.273376 Da
  • ChemSpider ID4642389

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(−)-Isoreserpine
(-)-Isoreserpine
(16β,17α,18β,20α)-11,17-Diméthoxy-18-[(3,4,5-triméthoxybenzoyl)oxy]yohimban-16-carboxylate de méthyle [French] [ACD/IUPAC Name]
(1S,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-[oxo-(3,4,5-trimethoxyphenyl)methoxy]-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid methyl ester
20α-Yohimban-16β-carboxylic acid, 18β-hydroxy-11,17α-dimethoxy-, methyl ester, 3,4,5-trimethoxybenzoate (ester)
20α-Yohimban-16β-carboxylic acid, 18β-hydroxy-11,17α-dimethoxy-, methyl ester, 3,4,5-trimethoxybenzoate (ester) (8CI)
3-Epireserpine
482-85-9 [RN]
iso-Reserpine
Methyl (16β,17α,18β,20α)-11,17-dimethoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]yohimban-16-carboxylate [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

346934_ALDRICH [DBID]
AIDS047914 [DBID]
AIDS-047914 [DBID]
DivK1c_000200 [DBID]
KBio1_000200 [DBID]
KBio2_000344 [DBID]
KBio2_002912 [DBID]
KBio2_005480 [DBID]
KBio3_002212 [DBID]
KBioSS_000344 [DBID]
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 700.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 102.5±3.0 kJ/mol
    Flash Point: 377.2±32.9 °C
    Index of Refraction: 1.620
    Molar Refractivity: 160.9±0.4 cm3
    #H bond acceptors: 11
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 2
    ACD/LogP: 4.05
    ACD/LogD (pH 5.5): 2.42
    ACD/BCF (pH 5.5): 15.70
    ACD/KOC (pH 5.5): 80.10
    ACD/LogD (pH 7.4): 3.93
    ACD/BCF (pH 7.4): 503.63
    ACD/KOC (pH 7.4): 2569.35
    Polar Surface Area: 118 Å2
    Polarizability: 63.8±0.5 10-24cm3
    Surface Tension: 59.9±5.0 dyne/cm
    Molar Volume: 458.2±5.0 cm3

    Click to predict properties on the Chemicalize site


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