ChemSpider 2D Image | (1'S,3S,4'S,7'R,8'S,11'R)-11'-Hydroxy-6'-{(2S)-1-[(4R,4aS,5S,7S,7aR)-5-hydroxy-7-methyl-3-oxooctahydrocyclopenta[c]pyran-4-yl]-2-propanyl}-1-methoxyspiro[indole-3,2'-[10]oxa[5]azatricyclo[5.3.1.0~4,8~ ]undec[5]en]-2(1H)-one | C29H36N2O7

(1'S,3S,4'S,7'R,8'S,11'R)-11'-Hydroxy-6'-{(2S)-1-[(4R,4aS,5S,7S,7aR)-5-hydroxy-7-methyl-3-oxooctahydrocyclopenta[c]pyran-4-yl]-2-propanyl}-1-methoxyspiro[indole-3,2'-[10]oxa[5]azatricyclo[5.3.1.04,8 ]undec[5]en]-2(1H)-one

  • Molecular FormulaC29H36N2O7
  • Average mass524.605 Da
  • Monoisotopic mass524.252258 Da
  • ChemSpider ID23326635

  • defined stereocentres - 12 of 12 defined stereocentres

More details:

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

(1'S,3S,4'S,7'R,8'S,11'R)-11'-Hydroxy-6'-{(2S)-1-[(4R,4aS,5S,7S,7aR)-5-hydroxy-7-methyl-3-oxooctahydrocyclopenta[c]pyran-4-yl]-2-propanyl}-1-methoxyspiro[indole-3,2'-[10]oxa[5]azatricyclo[5.3.1.04,8 ]undec[5]en]-2(1H)-one [ACD/IUPAC Name]
(3S,3'R,3a'S,6'S,8a'S,9'R)-9'-hydroxy-2'-{(2S)-1-[(4R,4aS,5S,7S,7aR)-5-hydroxy-7-methyl-3-oxooctahydrocyclopenta[c]pyran-4-yl]propan-2-yl}-1-methoxy-3a',4',8',8a'-tetrahydro-3'H,6'H-spiro[indole-3,7'-[3,6]methanooxepino[4,3-b]pyrrol]-2(1H)-one
14α-hydroxyelegansamine
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL508172/

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

Density: 1.6±0.1 g/cm3
Boiling Point: 725.4±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 111.2±3.0 kJ/mol
Flash Point: 392.5±35.7 °C
Index of Refraction: 1.751
Molar Refractivity: 132.9±0.5 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 2.78
ACD/LogD (pH 5.5): 1.61
ACD/BCF (pH 5.5): 5.52
ACD/KOC (pH 5.5): 59.50
ACD/LogD (pH 7.4): 2.60
ACD/BCF (pH 7.4): 54.01
ACD/KOC (pH 7.4): 582.45
Polar Surface Area: 118 Å2
Polarizability: 52.7±0.5 10-24cm3
Surface Tension: 62.6±7.0 dyne/cm
Molar Volume: 326.0±7.0 cm3

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