ChemSpider 2D Image | (5R,8S,11R,13S,14S,17S)-11-[4-(Dimethylamino)phenyl]-13-methyl-17-(1-propyn-1-yl)-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydrospiro[cyclopenta[a]phenanthrene-3,2'-[1,3]dioxolane]-5,17(4H)-diol | C31H41NO4

(5R,8S,11R,13S,14S,17S)-11-[4-(Dimethylamino)phenyl]-13-methyl-17-(1-propyn-1-yl)-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydrospiro[cyclopenta[a]phenanthrene-3,2'-[1,3]dioxolane]-5,17(4H)-diol

  • Molecular FormulaC31H41NO4
  • Average mass491.661 Da
  • Monoisotopic mass491.303558 Da
  • ChemSpider ID32697197

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(5R,8S,11R,13S,14S,17S)-11-[4-(Dimethylamino)phenyl]-13-methyl-17-(1-propyn-1-yl)-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydrospiro[cyclopenta[a]phenanthrene-3,2'-[1,3]dioxolane]-5,17(4H)-diol [ACD/IUPAC Name]
84371-64-2 [RN]
Spiro[3H-cyclopenta[a]phenanthrene-3,2'-[1,3]dioxolane]-5,17(4H)-diol, 11-[4-(dimethylamino)phenyl]-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydro-13-methyl-17-(1-propyn-1-yl)-, (5R,8S,11R,13S,14S,17S)- [ACD/Index Name]
(5A,11B,17B)-11-[4-(DIMETHYLAMINO)PHENYL]-5,17-DIHYDROXY-17-(1-PROPYNYL)CYCLIC-1,2-ETHANEDIYL ACETAL
(5'R,8'S,11'R,13'S,14'S,17'S)-11'-[4-(dimethylamino)phenyl]-13'-methyl-17'-prop-1-ynylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol
11-β-(4-Dimethyl amino phenyl)-3,3-ethylene dioxy-17-α-(1-propynl)-13-methyl-gon-9-ene-5-α,17-β diol
11β-[(4-N,N-dimethylamino)phenyl)]-17α-(propyn-1-ynyl)-3,3-ethylendioxy-estra-9-en-5α,17β-diol
Estr-9-en-3-one, 11-[4-(dimethylamino)phenyl]-5,17-dihydroxy-17-(1-propynyl)-, cyclic 1,2-ethanediyl acetal, (5a,11b,17b)-

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 664.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 102.7±3.0 kJ/mol
    Flash Point: 355.7±31.5 °C
    Index of Refraction: 1.627
    Molar Refractivity: 140.2±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.07
    ACD/LogD (pH 5.5): 4.89
    ACD/BCF (pH 5.5): 2658.39
    ACD/KOC (pH 5.5): 8225.68
    ACD/LogD (pH 7.4): 5.16
    ACD/BCF (pH 7.4): 4936.87
    ACD/KOC (pH 7.4): 15275.83
    Polar Surface Area: 62 Å2
    Polarizability: 55.6±0.5 10-24cm3
    Surface Tension: 58.5±5.0 dyne/cm
    Molar Volume: 395.5±5.0 cm3

    Click to predict properties on the Chemicalize site


    Advertisement