ChemSpider 2D Image | (9R,10E,12S,13S,16S)-9-Ethyl-4,12-dihydroxy-3,16-dimethyl-13-(2-methyl-1-propen-1-yl)-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 | C31H35NO8

(9R,10E,12S,13S,16S)-9-Ethyl-4,12-dihydroxy-3,16-dimethyl-13-(2-methyl-1-propen-1-yl)-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 FormulaC31H35NO8
  • Average mass549.612 Da
  • Monoisotopic mass549.236267 Da
  • ChemSpider ID35516745

  • 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-3,16-dimethyl-13-(2-methyl-1-propen-1-yl)-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-3,16-dimethyl-13-(2-methyl-1-propen-1-yl)-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-3,16-diméthyl-13-(2-méthyl-1-propén-1-yl)-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-5a,17-dimethyl-8-(2-methyl-1-propen-1-yl)-, (5aS,8S,9S,10E,12R) - [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 863.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 131.5±3.0 kJ/mol
Flash Point: 476.2±34.3 °C
Index of Refraction: 1.617
Molar Refractivity: 144.4±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 2
ACD/LogP: 5.92
ACD/LogD (pH 5.5): 4.53
ACD/BCF (pH 5.5): 1257.58
ACD/KOC (pH 5.5): 4184.93
ACD/LogD (pH 7.4): 2.85
ACD/BCF (pH 7.4): 25.97
ACD/KOC (pH 7.4): 86.43
Polar Surface Area: 147 Å2
Polarizability: 57.2±0.5 10-24cm3
Surface Tension: 62.4±5.0 dyne/cm
Molar Volume: 412.7±5.0 cm3

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