ChemSpider 2D Image | Tumonoic acid B | C28H47NO8

Tumonoic acid B

  • Molecular FormulaC28H47NO8
  • Average mass525.675 Da
  • Monoisotopic mass525.330139 Da
  • ChemSpider ID8729495

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres

More details:

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

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

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

Density: 1.1±0.1 g/cm3
Boiling Point: 666.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.6 mmHg at 25°C
Enthalpy of Vaporization: 112.2±6.0 kJ/mol
Flash Point: 357.1±31.5 °C
Index of Refraction: 1.505
Molar Refractivity: 139.4±0.3 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 2
ACD/LogP: 6.89
ACD/LogD (pH 5.5): 3.40
ACD/BCF (pH 5.5): 45.48
ACD/KOC (pH 5.5): 80.63
ACD/LogD (pH 7.4): 2.57
ACD/BCF (pH 7.4): 6.79
ACD/KOC (pH 7.4): 12.04
Polar Surface Area: 130 Å2
Polarizability: 55.3±0.5 10-24cm3
Surface Tension: 44.9±3.0 dyne/cm
Molar Volume: 469.7±3.0 cm3

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