ChemSpider 2D Image | Stevastelin B | C34H61N3O9

Stevastelin B

  • Molecular FormulaC34H61N3O9
  • Average mass655.863 Da
  • Monoisotopic mass655.440796 Da
  • ChemSpider ID8683911

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

{(3S,6S,9S,12R,13R,14R,15R)-13-Hydroxy-6-[(1R)-1-hydroxyethyl]-9-isopropyl-12,14-dimethyl-2,5,8,11-tetraoxo-15-tridecyl-1-oxa-4,7,10-triazacyclopentadecan-3-yl}methyl acetate [ACD/IUPAC Name]
{(3S,6S,9S,12R,13R,14R,15R)-13-Hydroxy-6-[(1R)-1-hydroxyethyl]-9-isopropyl-12,14-dimethyl-2,5,8,11-tetraoxo-15-tridecyl-1-oxa-4,7,10-triazacyclopentadecan-3-yl}methyl-acetat [German] [ACD/IUPAC Name]
1-Oxa-4,7,10-triazacyclopentadecane-2,5,8,11-tetrone, 3-[(acetyloxy)methyl]-13-hydroxy-6-[(1R)-1-hydroxyethyl]-12,14-dimethyl-9-(1-methylethyl)-15-tridecyl-, (3S,6S,9S,12R,13R,14R,15R)- [ACD/Index Name]
Acétate de {(3S,6S,9S,12R,13R,14R,15R)-13-hydroxy-6-[(1R)-1-hydroxyéthyl]-9-isopropyl-12,14-diméthyl-2,5,8,11-tétraoxo-15-tridécyl-1-oxa-4,7,10-triazacyclopentadécan-3-yl}méthyle [French] [ACD/IUPAC Name]
Stevastelin B
[(3S,9S,12R,13R,14R,15R)-13-hydroxy-6-(1-hydroxyethyl)-12,14-dimethyl-2,5,8,11-tetraoxo-9-(propan-2-yl)-15-tridecyl-1-oxa-4,7,10-triazacyclopentadecan-3-yl]methyl acetate

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

Density: 1.0±0.1 g/cm3
Boiling Point: 872.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 144.0±6.0 kJ/mol
Flash Point: 481.2±34.3 °C
Index of Refraction: 1.466
Molar Refractivity: 174.6±0.3 cm3
#H bond acceptors: 12
#H bond donors: 5
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 3
ACD/LogP: 4.04
ACD/LogD (pH 5.5): 4.29
ACD/BCF (pH 5.5): 1076.67
ACD/KOC (pH 5.5): 5151.88
ACD/LogD (pH 7.4): 4.29
ACD/BCF (pH 7.4): 1076.66
ACD/KOC (pH 7.4): 5151.81
Polar Surface Area: 180 Å2
Polarizability: 69.2±0.5 10-24cm3
Surface Tension: 34.7±3.0 dyne/cm
Molar Volume: 630.1±3.0 cm3

Click to predict properties on the Chemicalize site


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