ChemSpider 2D Image | [(1R,2S,10R,12R,13S)-12-Cyano-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-bu tenoate | C31H33N3O8

[(1R,2S,10R,12R,13S)-12-Cyano-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-bu tenoate

  • Molecular FormulaC31H33N3O8
  • Average mass575.609 Da
  • Monoisotopic mass575.226746 Da
  • ChemSpider ID16738368

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 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,13S)-12-cyano-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,13S)-12-Cyan-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-but ;enoat [German] [ACD/IUPAC Name]
[(1R,2S,10R,12R,13S)-12-Cyano-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-bu tenoate [ACD/IUPAC Name]
2-Butenoic acid, 2-methyl-, [(6S,7R,9R,14aS,15R)-7-cyano-1,5,6,7,9,10,13,14,14a,15-decahydro-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,13S)-12-cyano-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
[(6S,7R,9R,14aS,15R)-7-cyano-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-, [(6S,7R,9R,14aS,15R)-7-cyano-1,5,6,7,9,10,13,14,14a,15-decahydro-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)-
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL451147/
renieramycin M

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

Density: 1.4±0.1 g/cm3
Boiling Point: 784.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 114.2±3.0 kJ/mol
Flash Point: 428.5±32.9 °C
Index of Refraction: 1.618
Molar Refractivity: 146.3±0.4 cm3
#H bond acceptors: 11
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: 6.69
ACD/LogD (pH 5.5): 4.34
ACD/BCF (pH 5.5): 1171.99
ACD/KOC (pH 5.5): 5474.36
ACD/LogD (pH 7.4): 4.34
ACD/BCF (pH 7.4): 1172.01
ACD/KOC (pH 7.4): 5474.46
Polar Surface Area: 143 Å2
Polarizability: 58.0±0.5 10-24cm3
Surface Tension: 61.1±5.0 dyne/cm
Molar Volume: 417.7±5.0 cm3

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