ChemSpider 2D Image | [(1R,2S,10R,12R,13R,14S)-12-Cyano-14,16,19-trihydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.0~2,11~.0~4,9~.0~15,20~]henicosa-4(9),6,15,17,19-pentaen-10-yl]methyl (2Z)
-2-methyl-2-butenoate | C31H35N3O9

[(1R,2S,10R,12R,13R,14S)-12-Cyano-14,16,19-trihydroxy-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-methyl-2-butenoate

  • Molecular FormulaC31H35N3O9
  • Average mass593.624 Da
  • Monoisotopic mass593.237305 Da
  • ChemSpider ID9459786
  • 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-14,16,19-trihydroxy-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,12R,13R,14S)-12-Cyan-14,16,19-trihydroxy-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-methyl-2-butenoat [German] [ACD/IUPAC Name]
[(1R,2S,10R,12R,13R,14S)-12-Cyano-14,16,19-trihydroxy-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-methyl-2-butenoate [ACD/IUPAC Name]
2-Butenoic acid, 2-methyl-, [(5S,6R,7R,9R,14aS,15R)-7-cyano-6,7,9,10,13,14,14a,15-octahydro-1,4,5-trihydroxy-2,11-dimethoxy-3,12,16-trimethyl-10,13-dioxo-6,15-imino-5H-isoquino[3,2-b][3]benzazocin-9-y l]methyl ester, (2Z)- [ACD/Index Name]
[(1R,2S,10R,12R,13R,14S)-12-cyano-14,16,19-trihydroxy-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(20),16,18-pentaen-10-yl]methyl (2Z)-2-methylbut-2-enoate
[(5S,6R,7R,9R,14aS,15R)-7-cyano-1,4,5-trihydroxy-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,6R,7R,9R,14aS,15R)-7-cyano-6,7,9,10,13,14,14a,15-octahydro-1,4,5-trihydroxy-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)-
renieramycin N

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

Density: 1.5±0.1 g/cm3
Boiling Point: 754.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 115.4±3.0 kJ/mol
Flash Point: 410.3±32.9 °C
Index of Refraction: 1.659
Molar Refractivity: 150.7±0.4 cm3
#H bond acceptors: 12
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 3.50
ACD/LogD (pH 5.5): 2.95
ACD/BCF (pH 5.5): 102.72
ACD/KOC (pH 5.5): 958.26
ACD/LogD (pH 7.4): 2.95
ACD/BCF (pH 7.4): 102.22
ACD/KOC (pH 7.4): 953.64
Polar Surface Area: 170 Å2
Polarizability: 59.7±0.5 10-24cm3
Surface Tension: 74.3±5.0 dyne/cm
Molar Volume: 408.7±5.0 cm3

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