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Search term: JMMSUMNUHPWPOM (Found by InChIKey (skeleton match))
ChemSpider 2D Image | Tumonoic acid C | C27H45NO8

Tumonoic acid C

  • Molecular FormulaC27H45NO8
  • Average mass511.648 Da
  • Monoisotopic mass511.314514 Da
  • ChemSpider ID8753054

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(2S)-2-{[(2R)-2-({1-[(2R,3S,4E)-3-Hydroxy-2,4-dimethyl-4-dodecenoyl]-L-prolyl}oxy)-3-methylbutanoyl]oxy}propanoic acid [ACD/IUPAC Name]
(2S)-2-{[(2R)-2-({1-[(2R,3S,4E)-3-Hydroxy-2,4-dimethyl-4-dodecenoyl]-L-prolyl}oxy)-3-methylbutanoyl]oxy}propansäure [German] [ACD/IUPAC Name]
Acide (2S)-2-{[(2R)-2-({1-[(2R,3S,4E)-3-hydroxy-2,4-diméthyl-4-dodecenoyl]-L-prolyl}oxy)-3-méthylbutanoyl]oxy}propanoïque [French] [ACD/IUPAC Name]
L-Proline, 1-[(2R,3S,4E)-3-hydroxy-2,4-dimethyl-1-oxo-4-dodecen-1-yl]-, (1R)-1-[[(1S)-1-carboxyethoxy]carbonyl]-2-methylpropyl ester [ACD/Index Name]
Tumonoic acid C
(2S)-2-[(2R)-2-[(2S)-1-[(E,2R,3S)-3-hydroxy-2,4-dimethyldodec-4-enoyl]pyrrolidine-2-carbonyl]oxy-3-methylbutanoyl]oxypropanoic acid
tumonic acid C

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

Density: 1.1±0.1 g/cm3
Boiling Point: 657.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.5 mmHg at 25°C
Enthalpy of Vaporization: 110.9±6.0 kJ/mol
Flash Point: 351.7±31.5 °C
Index of Refraction: 1.507
Molar Refractivity: 134.8±0.3 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 2
ACD/LogP: 6.36
ACD/LogD (pH 5.5): 2.86
ACD/BCF (pH 5.5): 17.70
ACD/KOC (pH 5.5): 40.91
ACD/LogD (pH 7.4): 2.04
ACD/BCF (pH 7.4): 2.67
ACD/KOC (pH 7.4): 6.17
Polar Surface Area: 130 Å2
Polarizability: 53.4±0.5 10-24cm3
Surface Tension: 45.3±3.0 dyne/cm
Molar Volume: 453.2±3.0 cm3

Click to predict properties on the Chemicalize site


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