ChemSpider 2D Image | (10E,12S,13S,16Z)-9-Ethyl-4,12-dihydroxy-3,13,16-trimethyl-14-oxa-20-azatricyclo[19.3.1.0~5,24~]pentacosa-1(24),2,4,10,16,21-hexaene-6,15,19,23,25-pentone | C28H31NO8

(10E,12S,13S,16Z)-9-Ethyl-4,12-dihydroxy-3,13,16-trimethyl-14-oxa-20-azatricyclo[19.3.1.05,24]pentacosa-1(24),2,4,10,16,21-hexaene-6,15,19,23,25-pentone

  • Molecular FormulaC28H31NO8
  • Average mass509.548 Da
  • Monoisotopic mass509.204956 Da
  • ChemSpider ID4483845

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 3 defined stereocentres

More details:

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(10E,12S,13S,16Z)-9-Ethyl-4,12-dihydroxy-3,13,16-trimethyl-14-oxa-20-azatricyclo[19.3.1.05,24]pentacosa-1(24),2,4,10,16,21-hexaen-6,15,19,23,25-penton [German] [ACD/IUPAC Name]
(10E,12S,13S,16Z)-9-Ethyl-4,12-dihydroxy-3,13,16-trimethyl-14-oxa-20-azatricyclo[19.3.1.05,24]pentacosa-1(24),2,4,10,16,21-hexaene-6,15,19,23,25-pentone [ACD/IUPAC Name]
(10E,12S,13S,16Z)-9-Éthyl-4,12-dihydroxy-3,13,16-triméthyl-14-oxa-20-azatricyclo[19.3.1.05,24]pentacosa-1(24),2,4,10,16,21-hexaène-6,15,19,23,25-pentone [French] [ACD/IUPAC Name]
3,22-Methano-1H-10,4-benzoxaazacycloeicosine-1,5,9,18,23(4H,6H,11H)-pentone, 15-ethyl-12,15,16,17-tetrahydro-12,19-dihydroxy-8,11,20-trimethyl-, (7Z,11S,12S,13E)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL517001/
HYGROCIN A

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: 476.1±34.3 °C
Index of Refraction: 1.610
Molar Refractivity: 132.8±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 4.16
ACD/LogD (pH 5.5): 3.19
ACD/BCF (pH 5.5): 114.44
ACD/KOC (pH 5.5): 720.17
ACD/LogD (pH 7.4): 1.48
ACD/BCF (pH 7.4): 2.27
ACD/KOC (pH 7.4): 14.25
Polar Surface Area: 147 Å2
Polarizability: 52.6±0.5 10-24cm3
Surface Tension: 62.4±5.0 dyne/cm
Molar Volume: 383.1±5.0 cm3

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