ChemSpider 2D Image | (9R,10E,12S,13S,16S)-9-Ethyl-4,12-dihydroxy-13-(2-hydroxy-2-methylpropyl)-3,16-dimethyl-14-oxa-20-azatetracyclo[19.3.1.0~5,24~.0~16,22~]pentacosa-1(24),2,4,10,21-pentaene-6,15,19,23,25-pentone | C31H37NO9

(9R,10E,12S,13S,16S)-9-Ethyl-4,12-dihydroxy-13-(2-hydroxy-2-methylpropyl)-3,16-dimethyl-14-oxa-20-azatetracyclo[19.3.1.05,24.016,22]pentacosa-1(24),2,4,10,21-pentaene-6,15,19,23,25-pentone

  • Molecular FormulaC31H37NO9
  • Average mass567.627 Da
  • Monoisotopic mass567.246826 Da
  • ChemSpider ID35516746

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(9R,10E,12S,13S,16S)-9-Ethyl-4,12-dihydroxy-13-(2-hydroxy-2-methylpropyl)-3,16-dimethyl-14-oxa-20-azatetracyclo[19.3.1.05,24.016,22]pentacosa-1(24),2,4,10,21-pentaen-6,15,19,23,25-penton [German] [ACD/IUPAC Name]
(9R,10E,12S,13S,16S)-9-Ethyl-4,12-dihydroxy-13-(2-hydroxy-2-methylpropyl)-3,16-dimethyl-14-oxa-20-azatetracyclo[19.3.1.05,24.016,22]pentacosa-1(24),2,4,10,21-pentaene-6,15,19,23,25-pentone [ACD/IUPAC Name]
(9R,10E,12S,13S,16S)-9-Éthyl-4,12-dihydroxy-13-(2-hydroxy-2-méthylpropyl)-3,16-diméthyl-14-oxa-20-azatétracyclo[19.3.1.05,24.016,22]pentacosa-1(24),2,4,10,21-pentaène-6,15,19,23,25-pentone [French] [ACD/IUPAC Name]
1,19-Methano-3H-[5]benzoxacyclopentadecino[2,3-c]azepine-3,6,15,20,21(8H)-pentone, 12-ethyl-2,4,5,5a,9,12,13,14-octahydro-9,16-dihydroxy-8-(2-hydroxy-2-methylpropyl)-5a,17-dimethyl-, (5aS,8S,9S,10E,12 R)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 894.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 136.2±3.0 kJ/mol
Flash Point: 494.9±34.3 °C
Index of Refraction: 1.619
Molar Refractivity: 146.3±0.4 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: 4.36
ACD/LogD (pH 5.5): 3.51
ACD/BCF (pH 5.5): 210.36
ACD/KOC (pH 5.5): 1167.42
ACD/LogD (pH 7.4): 1.83
ACD/BCF (pH 7.4): 4.36
ACD/KOC (pH 7.4): 24.20
Polar Surface Area: 167 Å2
Polarizability: 58.0±0.5 10-24cm3
Surface Tension: 66.1±5.0 dyne/cm
Molar Volume: 417.2±5.0 cm3

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