ChemSpider 2D Image | Methyl (2S)-hydroxy{(3S,9E,11R,14S,15S)-11-(hydroxymethyl)-7,14-dimethyl-15-[(2R)-14-methyl-2-pentadecanyl]-2,5,8,13-tetraoxo-1-oxa-4,7,12-triazacyclopentadec-9-en-3-yl}acetate | C33H57N3O9

Methyl (2S)-hydroxy{(3S,9E,11R,14S,15S)-11-(hydroxymethyl)-7,14-dimethyl-15-[(2R)-14-methyl-2-pentadecanyl]-2,5,8,13-tetraoxo-1-oxa-4,7,12-triazacyclopentadec-9-en-3-yl}acetate

  • Molecular FormulaC33H57N3O9
  • Average mass639.820 Da
  • Monoisotopic mass639.409485 Da
  • ChemSpider ID58917617
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(2S)-Hydroxy{(3S,9E,11R,14S,15S)-11-(hydroxyméthyl)-7,14-diméthyl-15-[(2R)-14-méthyl-2-pentadécanyl]-2,5,8,13-tétraoxo-1-oxa-4,7,12-triazacyclopentadéc-9-én-3-yl}acétate de méthyle [French] [ACD/IUPAC Name]
1-Oxa-4,7,12-triazacyclopentadec-9-ene-3-acetic acid, 15-[(1R)-1,13-dimethyltetradecyl]-α-hydroxy-11-(hydroxymethyl)-7,14-dimethyl-2,5,8,13-tetraoxo-, methyl ester, (αS,3S,9E,11R,14S,15S)- [ACD/Index Name]
Methyl (2S)-hydroxy{(3S,9E,11R,14S,15S)-11-(hydroxymethyl)-7,14-dimethyl-15-[(2R)-14-methyl-2-pentadecanyl]-2,5,8,13-tetraoxo-1-oxa-4,7,12-triazacyclopentadec-9-en-3-yl}acetate [ACD/IUPAC Name]
Methyl-(2S)-hydroxy{(3S,9E,11R,14S,15S)-11-(hydroxymethyl)-7,14-dimethyl-15-[(2R)-14-methyl-2-pentadecanyl]-2,5,8,13-tetraoxo-1-oxa-4,7,12-triazacyclopentadec-9-en-3-yl}acetat [German] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 876.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 144.7±6.0 kJ/mol
Flash Point: 483.6±34.3 °C
Index of Refraction: 1.479
Molar Refractivity: 169.6±0.3 cm3
#H bond acceptors: 12
#H bond donors: 4
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 2
ACD/LogP: 2.56
ACD/LogD (pH 5.5): 2.72
ACD/BCF (pH 5.5): 69.35
ACD/KOC (pH 5.5): 723.51
ACD/LogD (pH 7.4): 2.72
ACD/BCF (pH 7.4): 69.35
ACD/KOC (pH 7.4): 723.45
Polar Surface Area: 172 Å2
Polarizability: 67.2±0.5 10-24cm3
Surface Tension: 37.4±3.0 dyne/cm
Molar Volume: 598.3±3.0 cm3

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