ChemSpider 2D Image | (1R,2R,4S)-4-{(2R)-2-[(8S,11S,14R,15Z,17R,18R,20R,22S,23Z,25Z,27Z,29S,31S,34R)-1,17-Dihydroxy-18,29-dimethoxy-14,16,20,22,28,34-hexamethyl-2,9,13,19,35-pentaoxo-10,36-dioxa-3-azatricyclo[29.4.1.0~3,8~ ]hexatriaconta-15,23,25,27-tetraen-11-yl]propyl}-2-methoxycyclohexyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate | C56H87NO16

(1R,2R,4S)-4-{(2R)-2-[(8S,11S,14R,15Z,17R,18R,20R,22S,23Z,25Z,27Z,29S,31S,34R)-1,17-Dihydroxy-18,29-dimethoxy-14,16,20,22,28,34-hexamethyl-2,9,13,19,35-pentaoxo-10,36-dioxa-3-azatricyclo[29.4.1.03,8 ]hexatriaconta-15,23,25,27-tetraen-11-yl]propyl}-2-methoxycyclohexyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate

  • Molecular FormulaC56H87NO16
  • Average mass1030.287 Da
  • Monoisotopic mass1029.602539 Da
  • ChemSpider ID62855205

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 14 of 15 defined stereocentres

More details:

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

(1R,2R,4S)-4-{(2R)-2-[(8S,11S,14R,15Z,17R,18R,20R,22S,23Z,25Z,27Z,29S,31S,34R)-1,17-Dihydroxy-18,29-dimethoxy-14,16,20,22,28,34-hexamethyl-2,9,13,19,35-pentaoxo-10,36-dioxa-3-azatricyclo[29.4.1.03,8 ]hexatriaconta-15,23,25,27-tetraen-11-yl]propyl}-2-methoxycyclohexyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate [ACD/IUPAC Name]
(1R,2R,4S)-4-{(2R)-2-[(8S,11S,14R,15Z,17R,18R,20R,22S,23Z,25Z,27Z,29S,31S,34R)-1,17-Dihydroxy-18,29-dimethoxy-14,16,20,22,28,34-hexamethyl-2,9,13,19,35-pentaoxo-10,36-dioxa-3-azatricyclo[29.4.1.03,8 ]hexatriaconta-15,23,25,27-tetraen-11-yl]propyl}-2-methoxycyclohexyl-3-hydroxy-2-(hydroxymethyl)-2-methylpropanoat [German] [ACD/IUPAC Name]
3-Hydroxy-2-(hydroxyméthyl)-2-méthylpropanoate de (1R,2R,4S)-4-{(2R)-2-[(8S,11S,14R,15Z,17R,18R,20R,22S,23Z,25Z,27Z,29S,31S,34R)-1,17-dihydroxy-18,29-diméthoxy-14,16,20,22,28,34-hexaméthyl-2,9,13,19,3 ;5-pentaoxo-10,36-dioxa-3-azatricyclo[29.4.1.03,8]hexatriaconta-15,23,25,27-tétraén-11-yl]propyl}-2-méthoxycyclohexyle [French] [ACD/IUPAC Name]
Propanoic acid, 3-hydroxy-2-(hydroxymethyl)-2-methyl-, (1R,2R,4S)-2-methoxy-4-[(2R)-2-[(3S,6R,7Z,9R,10R,12R,14S,15Z,17Z,19Z,21S,23S,26R,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-9,28-dihydroxy-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-1,5,11,27,29-pentaoxo-23,28-epoxy-3H-pyrido[2,1-c][1,4]oxaazacyclohentriacontin-3-yl]propyl]cyclohexyl ester [ACD/Index Name]
1027067-40-8 [RN]
Temsirolimus Isomer C

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

Density: 1.2±0.1 g/cm3
Boiling Point: 1072.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 177.8±6.0 kJ/mol
Flash Point: 602.2±34.3 °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: 4.41
ACD/LogD (pH 5.5): 4.69
ACD/BCF (pH 5.5): 2144.40
ACD/KOC (pH 5.5): 8435.87
ACD/LogD (pH 7.4): 4.68
ACD/BCF (pH 7.4): 2123.43
ACD/KOC (pH 7.4): 8353.39
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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