ChemSpider 2D Image | (3R,4R,5R,8S,9S,12R)-12-{(2S,3S,6R,8S,9R)-3,9-Dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undec-2-yl}-5,9-dihydroxy-4-methoxy-2,8-dimethyl-7-oxotridecan-3-yl (3R)-3-hydroxy-3-(4-methyl-2,5-dioxo-2,5-dihydrofuran-3-yl)propanoate | C41H66O13

(3R,4R,5R,8S,9S,12R)-12-{(2S,3S,6R,8S,9R)-3,9-Dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undec-2-yl}-5,9-dihydroxy-4-methoxy-2,8-dimethyl-7-oxotridecan-3-yl (3R)-3-hydroxy-3-(4-methyl-2,5-dioxo-2,5-dihydrofuran-3-yl)propanoate

  • Molecular FormulaC41H66O13
  • Average mass766.955 Da
  • Monoisotopic mass766.450317 Da
  • ChemSpider ID389529
  • defined stereocentres - 13 of 13 defined stereocentres


More details:






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

(3R)-3-Hydroxy-3-(4-méthyl-2,5-dioxo-2,5-dihydro-3-furanyl)propanoate de (3R,4R,5R,8S,9S,12R)-12-{(2S,3S,6R,8S,9R)-3,9-diméthyl-8-[(3S)-3-méthyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undéc-2-yl}-5,9-dihydro xy-4-méthoxy-2,8-diméthyl-7-oxo-3-tridécanyle [French] [ACD/IUPAC Name]
(3R,4R,5R,8S,9S,12R)-12-{(2S,3S,6R,8S,9R)-3,9-Dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undec-2-yl}-5,9-dihydroxy-4-methoxy-2,8-dimethyl-7-oxo-3-tridecanyl (3R)-3-hydroxy-3-(4-methyl-2 ,5-dioxo-2,5-dihydro-3-furanyl)propanoate [ACD/IUPAC Name]
(3R,4R,5R,8S,9S,12R)-12-{(2S,3S,6R,8S,9R)-3,9-Dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undec-2-yl}-5,9-dihydroxy-4-methoxy-2,8-dimethyl-7-oxo-3-tridecanyl-(3R)-3-hydroxy-3-(4-methyl-2 ,5-dioxo-2,5-dihydro-3-furanyl)propanoat [German] [ACD/IUPAC Name]
(3R,4R,5R,8S,9S,12R)-12-{(2S,3S,6R,8S,9R)-3,9-Dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undec-2-yl}-5,9-dihydroxy-4-methoxy-2,8-dimethyl-7-oxotridecan-3-yl (3R)-3-hydroxy-3-(4-methyl-2,5-dioxo-2,5-dihydrofuran-3-yl)propanoate
3-Furanpropanoic acid, 2,5-dihydro-β-hydroxy-4-methyl-2,5-dioxo-, (1R,2R,3R,6S,7S,10R)-10-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undec-2-yl]-3,7-dihydroxy-2 -methoxy-6-methyl-1-(1-methylethyl)-5-oxoundecyl ester, (βR)- [ACD/Index Name]
3-Furanpropanoic acid, 2,5-dihydro-β-hydroxy-4-methyl-2,5-dioxo-, (1R,2R,3R,6S,7S,10R)-10-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undec-2-yl]-3,7-dihydroxy-2-methoxy-6-methyl-1-(1-methylethyl)-5-oxoundecyl ester, (βR)-
109946-35-2 [RN]
Tautomycin [Wiki]

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

C05372 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 854.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 141.1±6.0 kJ/mol
Flash Point: 247.5±27.8 °C
Index of Refraction: 1.528
Molar Refractivity: 198.8±0.4 cm3
#H bond acceptors: 13
#H bond donors: 3
#Freely Rotating Bonds: 21
#Rule of 5 Violations: 3
ACD/LogP: 5.46
ACD/LogD (pH 5.5): 4.85
ACD/BCF (pH 5.5): 2845.87
ACD/KOC (pH 5.5): 10330.53
ACD/LogD (pH 7.4): 4.85
ACD/BCF (pH 7.4): 2845.83
ACD/KOC (pH 7.4): 10330.39
Polar Surface Area: 192 Å2
Polarizability: 78.8±0.5 10-24cm3
Surface Tension: 49.4±5.0 dyne/cm
Molar Volume: 645.9±5.0 cm3

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