ChemSpider 2D Image | (9R,10E,12S,15R)-9-Ethyl-4-hydroxy-12-[(1S)-1-hydroxy-3-methyl-2-buten-1-yl]-3,15-dimethyl-13-oxa-19-azatetracyclo[18.3.1.0~5,23~.0~15,21~]tetracosa-1(23),2,4,10,16,20-hexaene-6,14,18,22,24-pentone | C31H33NO8

(9R,10E,12S,15R)-9-Ethyl-4-hydroxy-12-[(1S)-1-hydroxy-3-methyl-2-buten-1-yl]-3,15-dimethyl-13-oxa-19-azatetracyclo[18.3.1.05,23.015,21]tetracosa-1(23),2,4,10,16,20-hexaene-6,14,18,22,24-pentone

  • Molecular FormulaC31H33NO8
  • Average mass547.596 Da
  • Monoisotopic mass547.220642 Da
  • ChemSpider ID35516744

  • 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,15R)-9-Ethyl-4-hydroxy-12-[(1S)-1-hydroxy-3-methyl-2-buten-1-yl]-3,15-dimethyl-13-oxa-19-azatetracyclo[18.3.1.05,23.015,21]tetracosa-1(23),2,4,10,16,20-hexaen-6,14,18,22,24-penton [German] [ACD/IUPAC Name]
(9R,10E,12S,15R)-9-Ethyl-4-hydroxy-12-[(1S)-1-hydroxy-3-methyl-2-buten-1-yl]-3,15-dimethyl-13-oxa-19-azatetracyclo[18.3.1.05,23.015,21]tetracosa-1(23),2,4,10,16,20-hexaene-6,14,18,22,24-pentone [ACD/IUPAC Name]
(9R,10E,12S,15R)-9-Éthyl-4-hydroxy-12-[(1S)-1-hydroxy-3-méthyl-2-butén-1-yl]-3,15-diméthyl-13-oxa-19-azatétracyclo[18.3.1.05,23.015,21]tétracosa-1(23),2,4,10,16,20-hexaène-6,14,18,22,24-pentone [French] [ACD/IUPAC Name]
1,18-Methano[5]benzoxacyclotetradecino[2,3-c]azepine-3,6,14,19,20-pentone, 11-ethyl-2,5a,8,11,12,13-hexahydro-15-hydroxy-8-[(1S)-1-hydroxy-3-methyl-2-buten-1-yl]-5a,16-dimethyl-, (5aR,8S,9E,11R)- [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: 867.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 132.0±3.0 kJ/mol
Flash Point: 478.1±34.3 °C
Index of Refraction: 1.629
Molar Refractivity: 144.3±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 4.91
ACD/LogD (pH 5.5): 3.77
ACD/BCF (pH 5.5): 327.15
ACD/KOC (pH 5.5): 1584.64
ACD/LogD (pH 7.4): 1.93
ACD/BCF (pH 7.4): 4.71
ACD/KOC (pH 7.4): 22.80
Polar Surface Area: 147 Å2
Polarizability: 57.2±0.5 10-24cm3
Surface Tension: 63.8±5.0 dyne/cm
Molar Volume: 406.1±5.0 cm3

Click to predict properties on the Chemicalize site


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