ChemSpider 2D Image | (1S,3R,4S,5R,7S,8R,10R,12R,13S,14R,15R,18R,19S,20R)-5,7-Diamino-12-(aminomethyl)-4,13,14,20-tetrahydroxy-2,9,11,21-tetraoxa-16-azatetracyclo[16.2.1.0~3,8~.0~10,15~]henicos-19-yl 2,6-diamino-2,6-dideox y-beta-L-idopyranoside | C23H44N6O12

(1S,3R,4S,5R,7S,8R,10R,12R,13S,14R,15R,18R,19S,20R)-5,7-Diamino-12-(aminomethyl)-4,13,14,20-tetrahydroxy-2,9,11,21-tetraoxa-16-azatetracyclo[16.2.1.03,8.010,15]henicos-19-yl 2,6-diamino-2,6-dideox y-β-L-idopyranoside

  • Molecular FormulaC23H44N6O12
  • Average mass596.628 Da
  • Monoisotopic mass596.301697 Da
  • ChemSpider ID4450217

  • defined stereocentres - 19 of 19 defined stereocentres

More details:

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

(1S,3R,4S,5R,7S,8R,10R,12R,13S,14R,15R,18R,19S,20R)-5,7-Diamino-12-(aminomethyl)-4,13,14,20-tetrahydroxy-2,9,11,21-tetraoxa-16-azatetracyclo[16.2.1.03,8.010,15]henicos-19-yl 2,6-diamino-2,6-dideox
 y-β-L-idopyranoside [ACD/IUPAC Name]
(1S,3R,4S,5R,7S,8R,10R,12R,13S,14R,15R,18R,19S,20R)-5,7-Diamino-12-(aminomethyl)-4,13,14,20-tetrahydroxy-2,9,11,21-tetraoxa-16-azatetracyclo[16.2.1.03,8.010,15]henicos-19-yl-2,6-diamino-2,6-dideso
 xy-β-L-idopyranosid [German] [ACD/IUPAC Name]
2,6-Diamino-2,6-didésoxy-β-L-idopyranoside de (1S,3R,4S,5R,7S,8R,10R,12R,13S,14R,15R,18R,19S,20R)-5,7-diamino-12-(aminométhyl)-4,13,14,20-tétrahydroxy-2,9,11,21-tétraoxa-16-azatétracyclo[16.2.1.03 ,8.010,15]hénicos-19-yle [French] [ACD/IUPAC Name]
β-L-Idopyranoside, (2R,3S,4R,4aR,7R,8S,9R,10S,11aR,12S,13R,15S,15aR,16aR)-13,15-diamino-2-(aminomethyl)hexadecahydro-3,4,9,12-tetrahydroxy-7,10-epoxy-2H-pyrano[2,3-b][1,10,4]benzodioxaazacyclododec in-8-yl 2,6-diamino-2,6-dideoxy- [ACD/Index Name]
13,15-DIAMINO-2-(AMINOMETHYL)-3,4,9,12-TETRAHYDROXYHEXADECAHYDRO-2H-7,10-EPOXYPYRANO[2,3-B][1,10,4]BENZODIOXAZACYCLODODECIN-8-YL 2,6-DIAMINO-2,6-DIDEOXYHEXOPYRANOSIDE
CNY
CYCLIC NEOMYCIN

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

Density: 1.6±0.1 g/cm3
Boiling Point: 925.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 152.7±6.0 kJ/mol
Flash Point: 513.2±34.3 °C
Index of Refraction: 1.681
Molar Refractivity: 139.3±0.4 cm3
#H bond acceptors: 18
#H bond donors: 17
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 3
ACD/LogP: -3.10
ACD/LogD (pH 5.5): -11.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -9.36
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 319 Å2
Polarizability: 55.2±0.5 10-24cm3
Surface Tension: 100.5±5.0 dyne/cm
Molar Volume: 368.3±5.0 cm3

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