ChemSpider 2D Image | (2S)-1-{[(2R,3R,6S)-2-Hydroxy-6-{(2S,3E,5E,7E,9S,11R,13R,14R,15E,17R,19E,21R)-14-hydroxy-22-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-2,13-dimethoxy-3,9,11,15,17,21-hexamethyl-12,18-dioxo-3,5,7,15,19
-docosapentaen-1-yl}-3-methyltetrahydro-2H-pyran-2-yl](oxo)acetyl}-2-piperidinecarboxylic acid | C51H79NO13

(2S)-1-{[(2R,3R,6S)-2-Hydroxy-6-{(2S,3E,5E,7E,9S,11R,13R,14R,15E,17R,19E,21R)-14-hydroxy-22-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-2,13-dimethoxy-3,9,11,15,17,21-hexamethyl-12,18-dioxo-3,5,7,15,19 -docosapentaen-1-yl}-3-methyltetrahydro-2H-pyran-2-yl](oxo)acetyl}-2-piperidinecarboxylic acid

  • Molecular FormulaC51H79NO13
  • Average mass914.172 Da
  • Monoisotopic mass913.555115 Da
  • ChemSpider ID71117553
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 14 of 14 defined stereocentres


More details:






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

(2S)-1-{[(2R,3R,6S)-2-Hydroxy-6-{(2S,3E,5E,7E,9S,11R,13R,14R,15E,17R,19E,21R)-14-hydroxy-22-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-2,13-dimethoxy-3,9,11,15,17,21-hexamethyl-12,18-dioxo-3,5,7,15,19 -docosapentaen-1-yl}-3-methyltetrahydro-2H-pyran-2-yl](oxo)acetyl}-2-piperidincarbonsäure [German] [ACD/IUPAC Name]
(2S)-1-{[(2R,3R,6S)-2-Hydroxy-6-{(2S,3E,5E,7E,9S,11R,13R,14R,15E,17R,19E,21R)-14-hydroxy-22-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-2,13-dimethoxy-3,9,11,15,17,21-hexamethyl-12,18-dioxo-3,5,7,15,19 -docosapentaen-1-yl}-3-methyltetrahydro-2H-pyran-2-yl](oxo)acetyl}-2-piperidinecarboxylic acid [ACD/IUPAC Name]
2-Piperidinecarboxylic acid, 1-[1,2-dioxo-2-[(2R,3R,6S)-tetrahydro-2-hydroxy-6-[(2S,3E,5E,7E,9S,11R,13R,14R,15E,17R,19E,21R)-14-hydroxy-22-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-2,13-dimethoxy-3,9 ,11,15,17,21-hexamethyl-12,18-dioxo-3,5,7,15,19-docosapentaen-1-yl]-3-methyl-2H-pyran-2-yl]ethyl]-, (2S)- [ACD/Index Name]
Acide (2S)-1-{2-[(2R,3R,6S)-2-hydroxy-6-{(2S,3E,5E,7E,9S,11R,13R,14R,15E,17R,19E,21R)-14-hydroxy-22-[(1S,3R,4R)-4-hydroxy-3-méthoxycyclohexyl]-2,13-diméthoxy-3,9,11,15,17,21-hexaméthyl-12,18-dioxo-3,5 ,7,15,19-docosapentaén-1-yl}-3-méthyltétrahydro-2H-pyran-2-yl]-2-oxoacétyl}-2-pipéridinecarboxylique [French] [ACD/IUPAC Name]
Seco Rapamycin

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 965.7±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 159.5±6.0 kJ/mol
Flash Point: 537.8±37.1 °C
Index of Refraction: 1.553
Molar Refractivity: 248.5±0.4 cm3
#H bond acceptors: 14
#H bond donors: 4
#Freely Rotating Bonds: 24
#Rule of 5 Violations: 2
ACD/LogP: 4.72
ACD/LogD (pH 5.5): 2.87
ACD/BCF (pH 5.5): 26.26
ACD/KOC (pH 5.5): 85.38
ACD/LogD (pH 7.4): 1.48
ACD/BCF (pH 7.4): 1.07
ACD/KOC (pH 7.4): 3.47
Polar Surface Area: 206 Å2
Polarizability: 98.5±0.5 10-24cm3
Surface Tension: 52.2±5.0 dyne/cm
Molar Volume: 776.3±5.0 cm3

Click to predict properties on the Chemicalize site






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