ChemSpider 2D Image | Prednisolone farnesylate | C36H50O6

Prednisolone farnesylate

  • Molecular FormulaC36H50O6
  • Average mass578.779 Da
  • Monoisotopic mass578.360718 Da
  • ChemSpider ID4445410

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres

More details:

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

Prednisolone farnesylate
(11β)-11,17-Dihydroxy-21-[[(2E,6E)-3,7,11-trimethyl-1-oxo-2,6,10-dodecatrien-1-yl]oxy]pregna-1,4-diene-3,20-dione
(11β)-11,17-Dihydroxy-3,20-dioxopregna-1,4-dien-21-yl (2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrienoate [ACD/IUPAC Name]
(11β)-11,17-Dihydroxy-3,20-dioxopregna-1,4-dien-21-yl-(2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrienoat [German] [ACD/IUPAC Name]
(2E,6E)-3,7,11-Triméthyl-2,6,10-dodécatriénoate de (11β)-11,17-dihydroxy-3,20-dioxoprégna-1,4-dién-21-yle [French] [ACD/IUPAC Name]
118244-44-3 [RN]
2,6,10-Dodecatrienoic acid, 3,7,11-trimethyl-, (11β)-11,17-dihydroxy-3,20-dioxopregna-1,4-dien-21-yl ester, (2E,6E)- [ACD/Index Name]
(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoic acid [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] ester(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoic acid [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-3-keto-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-keto-ethyl] ester118244-44-3
[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate
[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

359F2816ER [DBID]
CCRIS 6595 [DBID]
D01998 [DBID]
PNF 21 [DBID]
PNF-21 [DBID]
UNII:359F2816ER [DBID]
UNII-359F2816ER [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 712.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±5.2 mmHg at 25°C
    Enthalpy of Vaporization: 119.0±6.0 kJ/mol
    Flash Point: 217.5±26.4 °C
    Index of Refraction: 1.569
    Molar Refractivity: 164.3±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 2
    ACD/LogP: 7.88
    ACD/LogD (pH 5.5): 7.12
    ACD/BCF (pH 5.5): 150940.02
    ACD/KOC (pH 5.5): 177241.41
    ACD/LogD (pH 7.4): 7.12
    ACD/BCF (pH 7.4): 150938.19
    ACD/KOC (pH 7.4): 177239.27
    Polar Surface Area: 101 Å2
    Polarizability: 65.1±0.5 10-24cm3
    Surface Tension: 49.3±5.0 dyne/cm
    Molar Volume: 501.2±5.0 cm3

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