ChemSpider 2D Image | (2S,4S,5S)-2,4-Dimethyl-5-[(1E,3E,5E)-7-({(2R,6R)-2-methyl-6-[(2R,3S,4aR,12bS)-2,3,4a,8,12b-pentahydroxy-3-methyl-1,7,12-trioxo-1,2,3,4,4a,7,12,12b-octahydro-9-tetraphenyl]tetrahydro-2H-pyran-3-yl}oxy )-7-oxo-1,3,5-heptatrien-1-yl]-1,3-dioxolane-2-carboxylic acid | C38H40O15

(2S,4S,5S)-2,4-Dimethyl-5-[(1E,3E,5E)-7-({(2R,6R)-2-methyl-6-[(2R,3S,4aR,12bS)-2,3,4a,8,12b-pentahydroxy-3-methyl-1,7,12-trioxo-1,2,3,4,4a,7,12,12b-octahydro-9-tetraphenyl]tetrahydro-2H-pyran-3-yl}oxy )-7-oxo-1,3,5-heptatrien-1-yl]-1,3-dioxolane-2-carboxylic acid

  • Molecular FormulaC38H40O15
  • Average mass736.715 Da
  • Monoisotopic mass736.236694 Da
  • ChemSpider ID4945441

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 10 defined stereocentres

More details:

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

(2S,4S,5S)-2,4-Dimethyl-5-[(1E,3E,5E)-7-({(2R,6R)-2-methyl-6-[(2R,3S,4aR,12bS)-2,3,4a,8,12b-pentahydroxy-3-methyl-1,7,12-trioxo-1,2,3,4,4a,7,12,12b-octahydro-9-tetraphenyl]tetrahydro-2H-pyran-3-yl}oxy )-7-oxo-1,3,5-heptatrien-1-yl]-1,3-dioxolan-2-carbonsäure [German] [ACD/IUPAC Name]
(2S,4S,5S)-2,4-Dimethyl-5-[(1E,3E,5E)-7-({(2R,6R)-2-methyl-6-[(2R,3S,4aR,12bS)-2,3,4a,8,12b-pentahydroxy-3-methyl-1,7,12-trioxo-1,2,3,4,4a,7,12,12b-octahydro-9-tetraphenyl]tetrahydro-2H-pyran-3-yl}oxy )-7-oxo-1,3,5-heptatrien-1-yl]-1,3-dioxolane-2-carboxylic acid [ACD/IUPAC Name]
1,3-Dioxolane-2-carboxylic acid, 2,4-dimethyl-5-[(1E,3E,5E)-7-oxo-7-[[(2R,6R)-tetrahydro-2-methyl-6-[(2R,3S,4aR,12bS)-1,2,3,4,4a,7,12,12b-octahydro-2,3,4a,8,12b-pentahydroxy-3-methyl-1,7,12-trioxobenz [a]anthracen-9-yl]-2H-pyran-3-yl]oxy]-1,3,5-heptatrien-1-yl]-, (2S,4S,5S)- [ACD/Index Name]
Acide (2S,4S,5S)-2,4-diméthyl-5-[(1E,3E,5E)-7-({(2R,6R)-2-méthyl-6-[(2R,3S,4aR,12bS)-2,3,4a,8,12b-pentahydroxy-3-méthyl-1,7,12-trioxo-1,2,3,4,4a,7,12,12b-octahydro-9-tétraphényl]tétrahydro-2H-pyran-3- yl}oxy)-7-oxo-1,3,5-heptatrién-1-yl]-1,3-dioxolane-2-carboxylique [French] [ACD/IUPAC Name]
1,3-Dioxolane-2-carboxylic acid, 2,4-dimethyl-5-(7-oxo-7-((tetrahydro-2-methyl-6-(1,2,3,4,4a,7,12,12b-octahydro-2,3,4a,8,12b-pentahydroxy-3-methyl- 1,7,12-trioxobenz(a)anthracen-9-yl)-2H-pyran-3-yl)oxy)-1,3,5-heptatrienyl)-, (2-α,3-α,4a-α,9(2R*,3S*(1E(2S*,4S*,5S*),3E,5E)6R*),12b-α)-(+)-
1,3-Dioxolane-2-carboxylic acid, 2,4-dimethyl-5-(7-oxo-7-((tetrahydro-2-methyl-6-(1,2,3,4,4a,7,12,12b-octahydro-2,3,4a,8,12b-pentahydroxy-3-methyl-1,7,12-trioxobenz(a)anthracen-9-yl)-2H-pyran-3-yl)oxy)-1,3,5-heptatrienyl)-, (2α,3α,4aα,9(2R*,3S*(1E(2S*,4S*,5S*),3E,5E),6R*),12bα)-(+)-
1,3-Dioxolane-2-carboxylic acid, 2,4-dimethyl-5-(7-oxo-7-((tetrahydro-2-methyl-6-(1,2,3,4,4a,7,12,12b-octahydro-2,3,4a,8,12b-pentahydroxy-3-methyl-1,7,12-trioxobenz(a)anthracen-9-yl)-2H-pyren-3-yl)oxy)-1,3,5-heptatrienyl)-, (2α,3α,4aα,9(2R*,3S*(1E(2S*,4S*,5S*),3E,5E),6R*),12bα)-(+)-
134861-62-4 [RN]
Dioxamycin

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

Density: 1.5±0.1 g/cm3
Boiling Point: 941.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 143.5±3.0 kJ/mol
Flash Point: 291.6±27.8 °C
Index of Refraction: 1.682
Molar Refractivity: 180.5±0.4 cm3
#H bond acceptors: 15
#H bond donors: 6
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 4
ACD/LogP: 5.31
ACD/LogD (pH 5.5): 0.41
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.33
ACD/LogD (pH 7.4): -0.99
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 244 Å2
Polarizability: 71.5±0.5 10-24cm3
Surface Tension: 84.7±5.0 dyne/cm
Molar Volume: 476.6±5.0 cm3

Click to predict properties on the Chemicalize site


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