ChemSpider 2D Image | TROLEANDOMYCIN | C41H67NO15

TROLEANDOMYCIN

  • Molecular FormulaC41H67NO15
  • Average mass813.968 Da
  • Monoisotopic mass813.451050 Da
  • ChemSpider ID4447675
  • defined stereocentres - 18 of 18 defined stereocentres


More details:






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

(3S,5R,6S,7S,8R,11R,12S,13R,14S,15S)-12-[(4-O-acetyl-2,6-dideoxy-3-O-methyl-a-L-arabino-hexopyranosyl)oxy]-14-{[2-O-acetyl-3,4,6-trideoxy-3-(dimethylamino)-b-D-xylo-hexopyranosyl]oxy}-5,7,8,11,13,15-hexamethyl-4,10-dioxo-1,9-dioxaspiro[2.13]hexadec-6-yl acetate
(3S,5R,6S,7S,8R,11R,12S,13R,14S,15S)-12-[(4-O-Acetyl-2,6-dideoxy-3-O-methyl-α-L-arabino-hexopyranosyl)oxy]-14-{[2-O-acetyl-3,4,6-trideoxy-3-(dimethylamino)-β-D-xylo-hexopyranosyl]oxy}-5,7,8,11, 13,15-hexamethyl-4,10-dioxo-1,9-dioxaspiro[2.13]hexadec-6-yl acetate [ACD/IUPAC Name]
(3S,5R,6S,7S,8R,11R,12S,13R,14S,15S)-12-[(4-O-Acetyl-2,6-dideoxy-3-O-methyl-α-L-arabino-hexopyranosyl)oxy]-14-{[2-O-acetyl-3,4,6-trideoxy-3-(dimethylamino)-β-D-xylo-hexopyranosyl]oxy}-5,7,8,11,13,15-hexamethyl-4,10-dioxo-1,9-dioxaspiro[2.13]hexadec-6-yl acetate
(3S,5R,6S,7S,8R,11R,12S,13R,14S,15S)-12-[(4-O-Acetyl-2,6-didesoxy-3-O-methyl-α-L-arabino-hexopyranosyl)oxy]-14-{[2-O-acetyl-3,4,6-tridesoxy-3-(dimethylamino)-β-D-xylo-hexopyranosyl]oxy}-5,7,8,1 1,13,15-hexamethyl-4,10-dioxo-1,9-dioxaspiro[2.13]hexadec-6-yl-acetat [German] [ACD/IUPAC Name]
1,9-dioxaspiro[2.13]hexadecane-4,10-dione, 12-[(4-O-acetyl-2,6-dideoxy-3-O-methyl-a-L-arabino-hexopyranosyl)oxy]-6-(acetyloxy)-14-[[2-O-acetyl-3,4,6-trideoxy-3-(dimethylamino)-b-D-xylo-hexopyranosyl]oxy]-5,7,8,11,13,15-hexamethyl-, (3S,5R,6S,7S,8R,11R,12S,13R,14S,15S)-
1,9-Dioxaspiro[2.13]hexadecane-4,10-dione, 12-[(4-O-acetyl-2,6-dideoxy-3-O-methyl-α-L-arabino-hexopyranosyl)oxy]-6-(acetyloxy)-14-[[2-O-acetyl-3,4,6-trideoxy-3-(dimethylamino)-β-D-xylo-hexopyra nosyl]oxy]-5,7,8,11,13,15-hexamethyl-, (3S,5R,6S,7S,8R,11R,12S,13R,14S,15S)- [ACD/Index Name]
1,9-dioxaspiro[2.13]hexadecane-4,10-dione, 12-[(4-O-acetyl-2,6-dideoxy-3-O-methyl-α-L-arabino-hexopyranosyl)oxy]-6-(acetyloxy)-14-[[2-O-acetyl-3,4,6-trideoxy-3-(dimethylamino)-β-D-xylo-hexopyranosyl]oxy]-5,7,8,11,13,15-hexamethyl-, (3S,5R,6S,7S,8R,11R,12S,13R,14S,15S)-
220-392-9 [EINECS]
2751-09-9 [RN]
Acétate de (3S,5R,6S,7S,8R,11R,12S,13R,14S,15S)-12-[(4-O-acétyl-2,6-didésoxy-3-O-méthyl-α-L-arabino-hexopyranosyl)oxy]-14-{[2-O-acétyl-3,4,6-tridésoxy-3-(diméthylamino)-β-D-xylo-hexopyranosyl]o xy}-5,7,8,11,13,15-hexaméthyl-4,10-dioxo-1,9-dioxaspiro[2.13]hexadéc-6-yle [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

WY 651 [DBID]
AI3-50166 [DBID]
NSC 108166 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 812.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 118.1±3.0 kJ/mol
Flash Point: 445.2±34.3 °C
Index of Refraction: 1.515
Molar Refractivity: 205.2±0.4 cm3
#H bond acceptors: 16
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 3.36
ACD/LogD (pH 5.5): 1.51
ACD/BCF (pH 5.5): 2.37
ACD/KOC (pH 5.5): 14.59
ACD/LogD (pH 7.4): 3.21
ACD/BCF (pH 7.4): 118.54
ACD/KOC (pH 7.4): 729.43
Polar Surface Area: 184 Å2
Polarizability: 81.4±0.5 10-24cm3
Surface Tension: 46.0±5.0 dyne/cm
Molar Volume: 680.5±5.0 cm3

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