ChemSpider 2D Image | (10E,12S,13S,16S)-9-Ethyl-4,12-dihydroxy-3,13,16-trimethyl-14-oxa-20-azatetracyclo[19.3.1.0~5,24~.0~16,22~]pentacosa-1(24),2,4,10,17,21-hexaene-6,15,19,23,25-pentone | C28H29NO8

(10E,12S,13S,16S)-9-Ethyl-4,12-dihydroxy-3,13,16-trimethyl-14-oxa-20-azatetracyclo[19.3.1.05,24.016,22]pentacosa-1(24),2,4,10,17,21-hexaene-6,15,19,23,25-pentone

  • Molecular FormulaC28H29NO8
  • Average mass507.532 Da
  • Monoisotopic mass507.189331 Da
  • ChemSpider ID4483855

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 4 defined stereocentres

More details:

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

(10E,12S,13S,16S)-9-Ethyl-4,12-dihydroxy-3,13,16-trimethyl-14-oxa-20-azatetracyclo[19.3.1.05,24.016,22]pentacosa-1(24),2,4,10,17,21-hexaen-6,15,19,23,25-penton [German] [ACD/IUPAC Name]
(10E,12S,13S,16S)-9-Ethyl-4,12-dihydroxy-3,13,16-trimethyl-14-oxa-20-azatetracyclo[19.3.1.05,24.016,22]pentacosa-1(24),2,4,10,17,21-hexaene-6,15,19,23,25-pentone [ACD/IUPAC Name]
(10E,12S,13S,16S)-9-Éthyl-4,12-dihydroxy-3,13,16-triméthyl-14-oxa-20-azatétracyclo[19.3.1.05,24.016,22]pentacosa-1(24),2,4,10,17,21-hexaène-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-2,5a,9,12,13,14-hexahydro-9,16-dihydroxy-5a,8,17-trimethyl-, (5aS,8S,9S,10E)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL518225/
HYGROCIN B

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

Density: 1.4±0.1 g/cm3
Boiling Point: 860.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 131.1±3.0 kJ/mol
Flash Point: 474.3±34.3 °C
Index of Refraction: 1.636
Molar Refractivity: 130.7±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 3.57
ACD/LogD (pH 5.5): 2.99
ACD/BCF (pH 5.5): 83.03
ACD/KOC (pH 5.5): 593.05
ACD/LogD (pH 7.4): 1.14
ACD/BCF (pH 7.4): 1.20
ACD/KOC (pH 7.4): 8.53
Polar Surface Area: 147 Å2
Polarizability: 51.8±0.5 10-24cm3
Surface Tension: 67.0±5.0 dyne/cm
Molar Volume: 364.7±5.0 cm3

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