ChemSpider 2D Image | [(1R,2S,10R,12R,13R,14S)-12-Cyano-14-hydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.0~2,11~.0~4,9~.0~15,20~]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl (2Z
)-2-methyl-2-butenoate | C31H33N3O9

[(1R,2S,10R,12R,13R,14S)-12-Cyano-14-hydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl (2Z )-2-methyl-2-butenoate

  • Molecular FormulaC31H33N3O9
  • Average mass591.608 Da
  • Monoisotopic mass591.221680 Da
  • ChemSpider ID9653687
  • 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,12R,13R,14S)-12-cyano-14-hydroxy-7,18-diméthoxy-6,17,21-triméthyl-5,8,16,19-tétraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]hénicosa-4(9),6,15(20 ),17-tétraén-10-yl]méthyle [French] [ACD/IUPAC Name]
[(1R,2S,10R,12R,13R,14S)-12-Cyan-14-hydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl-(2Z) -2-methyl-2-butenoat [German] [ACD/IUPAC Name]
[(1R,2S,10R,12R,13R,14S)-12-Cyano-14-hydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl (2Z 
)-2-methyl-2-butenoate [ACD/IUPAC Name]
2-Butenoic acid, 2-methyl-, [(5S,6R,7R,9R,14aS,15R)-7-cyano-1,5,6,7,9,10,13,14,14a,15-decahydro-5-hydroxy-2,11-dimethoxy-3,12,16-trimethyl-1,4,10,13-tetraoxo-6,15-imino-4H-isoquino[3,2-b][3]benzazocin -9-yl]methyl ester, (2Z)- [ACD/Index Name]
[(1R,2S,10R,12R,13R,14S)-12-cyano-14-hydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl (2Z)-2-methylbut-2-enoate
[(5S,6R,7R,9R,14aS,15R)-7-cyano-5-hydroxy-2,11-dimethoxy-3,12,16-trimethyl-1,4,10,13-tetraoxo-1,5,6,7,9,10,13,14,14a,15-decahydro-4H-6,15-epiminoisoquino[3,2-b][3]benzazocin-9-yl]methyl (2Z)-2-methylbut-2-enoate
2-butenoic acid, 2-methyl-, [(5S,6R,7R,9R,14aS,15R)-7-cyano-1,5,6,7,9,10,13,14,14a,15-decahydro-5-hydroxy-2,11-dimethoxy-3,12,16-trimethyl-1,4,10,13-tetraoxo-6,15-imino-4H-isoquino[3,2-b][3]benzazocin-9-yl]methyl ester, (2Z)-
renieramycin O

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 832.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 137.6±6.0 kJ/mol
Flash Point: 457.0±34.3 °C
Index of Refraction: 1.630
Molar Refractivity: 147.8±0.4 cm3
#H bond acceptors: 12
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: 6.55
ACD/LogD (pH 5.5): 3.97
ACD/BCF (pH 5.5): 610.68
ACD/KOC (pH 5.5): 3433.10
ACD/LogD (pH 7.4): 3.97
ACD/BCF (pH 7.4): 610.60
ACD/KOC (pH 7.4): 3432.67
Polar Surface Area: 164 Å2
Polarizability: 58.6±0.5 10-24cm3
Surface Tension: 65.7±5.0 dyne/cm
Molar Volume: 415.5±5.0 cm3

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