ChemSpider 2D Image | N-{[(1S,2S,10R,12S,13R,14S)-12,16,19-Trihydroxy-7,14,18-trimethoxy-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}-L-ala ninamide | C29H38N4O9

N-{[(1S,2S,10R,12S,13R,14S)-12,16,19-Trihydroxy-7,14,18-trimethoxy-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}-L-ala ninamide

  • Molecular FormulaC29H38N4O9
  • Average mass586.633 Da
  • Monoisotopic mass586.263855 Da
  • ChemSpider ID2300788

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

N-{[(1S,2S,10R,12S,13R,14S)-12,16,19-Trihydroxy-7,14,18-trimethoxy-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}-L-ala ; ninamid [German] [ACD/IUPAC Name]
N-{[(1S,2S,10R,12S,13R,14S)-12,16,19-Trihydroxy-7,14,18-trimethoxy-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}-L-ala ; ninamide [ACD/IUPAC Name]
N-{[(1S,2S,10R,12S,13R,14S)-12,16,19-Trihydroxy-7,14,18-triméthoxy-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]méthyl}-L-ala ; ninamide [French] [ACD/IUPAC Name]
Propanamide, 2-amino-N-[[(5S,6R,7S,9R,14aS,15S)-6,7,9,10,13,14,14a,15-octahydro-1,4,7-trihydroxy-2,5,11-trimethoxy-3,12,16-trimethyl-10,13-dioxo-6,15-imino-5H-isoquino[3,2-b][3]benzazocin-9-yl]methyl] -, (2S)- [ACD/Index Name]
,(2S)-
113036-78-5 [RN]
Propanamide, 2-amino-N-((6,7,9,10,13,14,14a,15-octahydro-1,4,7-trihydroxy-2,5,11-trimethoxy-3,12,16-trimethyl-10,13-dioxo-6,15-imino-5H-isoquino(3,2-b)(3)benzazocin-9-yl)methyl)-, (5S-(5-α,6-β,7-α,9-β(R*),14a-α,15-β))-
Propanamide,2-amino-N-[[(5S,6S,7S,9R,14aS,15R)-6,7,9,10,13,14,14a,15-octahydro-1,4,7-trihydroxy-2,5,11-trimethoxy-3,12,16-trimethyl-10,13-dioxo-6,15-imino-5H-isoquino[3,2-b][3]benzazocin-9-yl]methyl]-
SAFRAMYCIN MX 1
Saframycin Mx1

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

Density: 1.5±0.1 g/cm3
Boiling Point: 765.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 117.0±3.0 kJ/mol
Flash Point: 416.8±32.9 °C
Index of Refraction: 1.665
Molar Refractivity: 149.0±0.4 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 3
ACD/LogP: 0.59
ACD/LogD (pH 5.5): -1.86
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 11.01
Polar Surface Area: 184 Å2
Polarizability: 59.1±0.5 10-24cm3
Surface Tension: 75.4±5.0 dyne/cm
Molar Volume: 401.3±5.0 cm3

Click to predict properties on the Chemicalize site


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