ChemSpider 2D Image | (1Z)-N-{[(1R,2S,10R,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}-2-hydroxy-2-m ethyl-4-oxopentanimidic acid | C32H36N4O9

(1Z)-N-{[(1R,2S,10R,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}-2-hydroxy-2-m ethyl-4-oxopentanimidic acid

  • Molecular FormulaC32H36N4O9
  • Average mass620.650 Da
  • Monoisotopic mass620.248230 Da
  • ChemSpider ID58818390

  • defined stereocentres - 4 of 6 defined stereocentres

More details:

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

(1Z)-N-{[(1R,2S,10R,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}-2-hydroxy-2-me thyl-4-oxopentanimidsäure [German] [ACD/IUPAC Name]
(1Z)-N-{[(1R,2S,10R,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}-2-hydroxy-2-m ethyl-4-oxopentanimidic acid [ACD/IUPAC Name]
Acide (1Z)-N-{[(1R,2S,10R,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]méthyl}-2-hydro
 xy-2-méthyl-4-oxopentanimidique [French] [ACD/IUPAC Name]
Pentanimidic acid, N-[[(6S,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]-2-hydrox y-2-methyl-4-oxo-, (1Z)- [ACD/Index Name]
92569-01-2 [RN]
saframycin H

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

Density: 1.5±0.1 g/cm3
Boiling Point: 889.2±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 146.8±6.0 kJ/mol
Flash Point: 491.6±37.1 °C
Index of Refraction: 1.676
Molar Refractivity: 158.1±0.5 cm3
#H bond acceptors: 13
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 4.88
ACD/LogD (pH 5.5): 2.19
ACD/BCF (pH 5.5): 17.23
ACD/KOC (pH 5.5): 156.63
ACD/LogD (pH 7.4): 2.19
ACD/BCF (pH 7.4): 17.50
ACD/KOC (pH 7.4): 159.18
Polar Surface Area: 187 Å2
Polarizability: 62.7±0.5 10-24cm3
Surface Tension: 56.3±7.0 dyne/cm
Molar Volume: 420.3±7.0 cm3

Click to predict properties on the Chemicalize site


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