ChemSpider 2D Image | Temsirolimus | C56H87NO16

Temsirolimus

  • Molecular FormulaC56H87NO16
  • Average mass1030.287 Da
  • Monoisotopic mass1029.602539 Da
  • ChemSpider ID21468899

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 15 of 15 defined stereocentres

More details:

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

(1R,2R,4S)-4-{(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,35R)-1,18-Dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9] hexatriaconta-16,24,26,28-tetraen-12-yl]propyl}-2-methoxycyclohexyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate [ACD/IUPAC Name]
(1R,2R,4S)-4-{(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,35R)-1,18-Dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9] hexatriaconta-16,24,26,28-tetraen-12-yl]propyl}-2-methoxycyclohexyl-3-hydroxy-2-(hydroxymethyl)-2-methylpropanoat [German] [ACD/IUPAC Name]
162635-04-3 [RN]
3-Hydroxy-2-(hydroxyméthyl)-2-méthylpropanoate de (1R,2R,4S)-4-{(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,35R)-1,18-dihydroxy-19,30-diméthoxy-15,17,21,23,29,35-hexaméthyl-2,3,10,14,20 ;-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tétraén-12-yl]propyl}-2-méthoxycyclohexyle [French] [ACD/IUPAC Name]
42-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate]-Rapamycin
MFCD00934421 [MDL number]
Propanoic acid, 3-hydroxy-2-(hydroxymethyl)-2-methyl-, (1R,2R,4S)-2-methoxy-4-[(2R)-2-[(3S,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,26R,27R,34aS)-1,4,5,6,9,10,11,12,13,14,21,22,23,24,25,26,27,28,29,31,32, 33,34,34a-tetracosahydro-9,27-dihydroxy-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-1,5,11,28,29-pentaoxo-23,27-epoxy-3H-pyrido[2,1-c][1,4]oxaazacyclohentriacontin-3-yl]propyl]cyclohexyl ester [ACD/Index Name]
temsirolimus [French] [INN]
Temsirolimus [BAN] [INN] [USAN] [Wiki]
temsirólimus [Spanish] [INN]
More...

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

CCI-779 [DBID]
624KN6GM2T [DBID]
CCI 779 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      Sold for research purposes under agreement from Pfizer Inc. Tocris Bioscience 5264

    • Bio Activity:

      Enzymes Tocris Bioscience 5264
      Kinases Tocris Bioscience 5264
      mTOR Tocris Bioscience 5264
      mTOR inhibitor; antitumor Tocris Bioscience 5264
      mTOR inhibitor; inhibits tumor growth in breast cancer cell lines (IC50 values are 1.6 and 4.3 nM for SKBr3 and BT474, respectively). Inhibits HIF-1?-mediated VEGF production in breast cancer cell lin es (BT474 and MDA-MB-231). Directly inhibits serum and VEGF mediated endothelial cell proliferation and morphogenesis in vitro and vessel formation in vivo. Causes G1/S cell cycle arrest in multiple c ancer cell lines. Antiangiogenic. Tocris Bioscience 5264
      mTOR inhibitor; inhibits tumor growth in breast cancer cell lines (IC50 values are 1.6 and 4.3 nM for SKBr3 and BT474, respectively). Inhibits HIF-1?-mediated VEGF production in breast cancer cell lines (BT474 and MDA-MB-231). Directly inhibits serum and VEGF mediated endothelial cell proliferation and morphogenesis in vitro and vessel formation in vivo. Causes G1/S cell cycle arrest in multiple cancer cell lines. Antiangiogenic. Tocris Bioscience 5264
      mTOR inhibitor; inhibits tumor growth in breast cancer cell lines (IC50 values are 1.6 and 4.3 nM for SKBr3 and BT474, respectively). Inhibits HIF-1alpha-mediated VEGF production in breast cancer cell lines (BT474 and MDA-MB-231). Directly inhibits serum and VEGF mediated endothelial cell proliferation and morphogenesis in vitro and vessel formation in vivo. Causes G1/S cell cycle arrest in multiple cancer cell lines. Antiangiogenic. Activates autophagy. Tocris Bioscience 5264

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

Density: 1.2±0.1 g/cm3
Boiling Point: 1048.4±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 173.7±6.0 kJ/mol
Flash Point: 587.8±37.1 °C
Index of Refraction: 1.554
Molar Refractivity: 273.2±0.4 cm3
#H bond acceptors: 17
#H bond donors: 4
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 2.96
ACD/LogD (pH 5.5): 4.12
ACD/BCF (pH 5.5): 797.29
ACD/KOC (pH 5.5): 4155.04
ACD/LogD (pH 7.4): 4.12
ACD/BCF (pH 7.4): 796.49
ACD/KOC (pH 7.4): 4150.90
Polar Surface Area: 242 Å2
Polarizability: 108.3±0.5 10-24cm3
Surface Tension: 53.8±5.0 dyne/cm
Molar Volume: 853.1±5.0 cm3

Click to predict properties on the Chemicalize site


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