ChemSpider 2D Image | (9R,10Z,12S,13S,16S)-9-Ethyl-4,12,23,25-tetrahydroxy-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),2,4,10,17,21(25),22-heptaene-6,15,19-trio ne | C31H35NO8

(9R,10Z,12S,13S,16S)-9-Ethyl-4,12,23,25-tetrahydroxy-3,16-dimethyl-13-(2-methyl-1-propen-1-yl)-14-oxa-20-azatetracyclo[19.3.1.05,24.016,22]pentacosa-1(24),2,4,10,17,21(25),22-heptaene-6,15,19-trio ne

  • Molecular FormulaC31H35NO8
  • Average mass549.612 Da
  • Monoisotopic mass549.236267 Da
  • ChemSpider ID74169143

  • 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,10Z,12S,13S,16S)-9-Ethyl-4,12,23,25-tetrahydroxy-3,16-dimethyl-13-(2-methyl-1-propen-1-yl)-14-oxa-20-azatetracyclo[19.3.1.05,24.016,22]pentacosa-1(24),2,4,10,17,21(25),22-heptaen-6,15,19-trion [German] [ACD/IUPAC Name]
(9R,10Z,12S,13S,16S)-9-Ethyl-4,12,23,25-tetrahydroxy-3,16-dimethyl-13-(2-methyl-1-propen-1-yl)-14-oxa-20-azatetracyclo[19.3.1.05,24.016,22]pentacosa-1(24),2,4,10,17,21(25),22-heptaene-6,15,19-trio ne [ACD/IUPAC Name]
(9R,10Z,12S,13S,16S)-9-Éthyl-4,12,23,25-tétrahydroxy-3,16-diméthyl-13-(2-méthyl-1-propén-1-yl)-14-oxa-20-azatétracyclo[19.3.1.05,24.016,22]pentacosa-1(24),2,4,10,17,21(25),22-heptaène-6,15,19-trio ne [French] [ACD/IUPAC Name]
19,1-Metheno-1H-[5]benzoxacyclopentadecino[2,3-c]azepine-3,6,15(2H,5aH,8H)-trione, 12-ethyl-9,12,13,14-tetrahydro-9,16,20,21-tetrahydroxy-5a,17-dimethyl-8-(2-methyl-1-propen-1-yl)-, (5aS,8S,9S,10Z,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: 830.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 126.6±3.0 kJ/mol
Flash Point: 456.3±34.3 °C
Index of Refraction: 1.640
Molar Refractivity: 151.4±0.3 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 2
ACD/LogP: 4.43
ACD/LogD (pH 5.5): 4.50
ACD/BCF (pH 5.5): 1549.82
ACD/KOC (pH 5.5): 6678.62
ACD/LogD (pH 7.4): 4.38
ACD/BCF (pH 7.4): 1167.18
ACD/KOC (pH 7.4): 5029.72
Polar Surface Area: 153 Å2
Polarizability: 60.0±0.5 10-24cm3
Surface Tension: 58.4±3.0 dyne/cm
Molar Volume: 420.2±3.0 cm3

Click to predict properties on the Chemicalize site


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