ChemSpider 2D Image | Methyl 1-{[(2R,3R,6R)-2-hydroxy-6-{(2S,3E,5E,7Z,9S,11S,13S,14S,15E,17R,19E,21S)-14-hydroxy-22-[(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-piperidinecarboxylate | C52H81NO13

Methyl 1-{[(2R,3R,6R)-2-hydroxy-6-{(2S,3E,5E,7Z,9S,11S,13S,14S,15E,17R,19E,21S)-14-hydroxy-22-[(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-piperidinecarboxylate

  • Molecular FormulaC52H81NO13
  • Average mass928.198 Da
  • Monoisotopic mass927.570801 Da
  • ChemSpider ID8116732

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 12 of 14 defined stereocentres

More details:

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

1-{2-[(2R,3R,6R)-2-Hydroxy-6-{(2S,3E,5E,7Z,9S,11S,13S,14S,15E,17R,19E,21S)-14-hydroxy-22-[(3R,4R)-4-hydroxy-3-méthoxycyclohexyl]-2,13-diméthoxy-3,9,11,15,17,21-hexaméthyl-12,18-dioxo-3,5,7,15,19-docos apentaén-1-yl}-3-méthyltétrahydro-2H-pyran-2-yl]-2-oxoacétyl}-2-pipéridinecarboxylate de méthyle [French] [ACD/IUPAC Name]
2-Piperidinecarboxylic acid, 1-[1,2-dioxo-2-[(2R,3R,6R)-tetrahydro-2-hydroxy-6-[(2S,3E,5E,7Z,9S,11S,13S,14S,15E,17R,19E,21S)-14-hydroxy-22-[(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]-, methyl ester [ACD/Index Name]
Methyl 1-{[(2R,3R,6R)-2-hydroxy-6-{(2S,3E,5E,7Z,9S,11S,13S,14S,15E,17R,19E,21S)-14-hydroxy-22-[(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-piperidinecarboxylate [ACD/IUPAC Name]
Methyl-1-{[(2R,3R,6R)-2-hydroxy-6-{(2S,3E,5E,7Z,9S,11S,13S,14S,15E,17R,19E,21S)-14-hydroxy-22-[(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-piperidincarboxylat [German] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 941.0±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 155.3±6.0 kJ/mol
Flash Point: 522.9±37.1 °C
Index of Refraction: 1.545
Molar Refractivity: 253.3±0.4 cm3
#H bond acceptors: 14
#H bond donors: 3
#Freely Rotating Bonds: 25
#Rule of 5 Violations: 3
ACD/LogP: 5.18
ACD/LogD (pH 5.5): 5.70
ACD/BCF (pH 5.5): 12718.67
ACD/KOC (pH 5.5): 30168.00
ACD/LogD (pH 7.4): 5.70
ACD/BCF (pH 7.4): 12709.96
ACD/KOC (pH 7.4): 30147.34
Polar Surface Area: 195 Å2
Polarizability: 100.4±0.5 10-24cm3
Surface Tension: 50.0±5.0 dyne/cm
Molar Volume: 801.0±5.0 cm3

Click to predict properties on the Chemicalize site


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