ChemSpider 2D Image | Renieramycin J | C30H36N2O10

Renieramycin J

  • Molecular FormulaC30H36N2O10
  • Average mass584.614 Da
  • Monoisotopic mass584.237000 Da
  • ChemSpider ID8546523

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(2Z)-2-Méthyl-2-buténoate de [(1R,2S,10R,12S,13S,14S)-12,14,16,19-tétrahydroxy-7,18-diméthoxy-6,17,21-triméthyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]hénicosa-4(9),6,15,17,19- pentaén-10-yl]méthyle [French] [ACD/IUPAC Name]
[(1R,2S,10R,12S,13S,14S)-12,14,16,19-Tetrahydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15,17,19-pentaen-10-yl]methyl (2Z)-2-m
 ethyl-2-butenoate [ACD/IUPAC Name]
[(1R,2S,10R,12S,13S,14S)-12,14,16,19-Tetrahydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15,17,19-pentaen-10-yl]methyl-(2Z)-2-m
 ethyl-2-butenoat [German] [ACD/IUPAC Name]
2-Butenoic acid, 2-methyl-, [(5S,6S,7S,9R,14aS,15R)-6,7,9,10,13,14,14a,15-octahydro-1,4,5,7-tetrahydroxy-2,11-dimethoxy-3,12,16-trimethyl-10,13-dioxo-6,15-imino-5H-isoquino[3,2-b][3]benzazocin-9-yl]me thyl ester, (2Z)- [ACD/Index Name]
Renieramycin J
[(5S,6S,7S,9R,14aS,15R)-1,4,5,7-tetrahydroxy-2,11-dimethoxy-3,12,16-trimethyl-10,13-dioxo-6,7,9,10,13,14,14a,15-octahydro-5H-6,15-epiminoisoquino[3,2-b][3]benzazocin-9-yl]methyl (2Z)-2-methylbut-2-enoate
2-butenoic acid, 2-methyl-, [(5S,6S,7S,9R,14aS,15R)-6,7,9,10,13,14,14a,15-octahydro-1,4,5,7-tetrahydroxy-2,11-dimethoxy-3,12,16-trimethyl-10,13-dioxo-6,15-imino-5H-isoquino[3,2-b][3]benzazocin-9-yl]methyl ester, (2Z)-
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL499703/

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

Density: 1.5±0.1 g/cm3
Boiling Point: 734.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 112.4±3.0 kJ/mol
Flash Point: 397.8±32.9 °C
Index of Refraction: 1.667
Molar Refractivity: 147.6±0.4 cm3
#H bond acceptors: 12
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 3.29
ACD/LogD (pH 5.5): 2.61
ACD/BCF (pH 5.5): 56.28
ACD/KOC (pH 5.5): 620.62
ACD/LogD (pH 7.4): 2.61
ACD/BCF (pH 7.4): 56.81
ACD/KOC (pH 7.4): 626.49
Polar Surface Area: 166 Å2
Polarizability: 58.5±0.5 10-24cm3
Surface Tension: 75.3±5.0 dyne/cm
Molar Volume: 396.4±5.0 cm3

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