ChemSpider 2D Image | (1R)-1,2-Anhydro-4-[(2S,5S,6R,7S)-8-carboxy-7-hydroxy-5-methoxy-2,4,4,6-tetramethyl-3-oxooctyl]-4,5-dideoxy-2-methyl-1-[(2S)-4-methyl-3-penten-2-yl]-D-threo-pentitol | C26H46O7

(1R)-1,2-Anhydro-4-[(2S,5S,6R,7S)-8-carboxy-7-hydroxy-5-methoxy-2,4,4,6-tetramethyl-3-oxooctyl]-4,5-dideoxy-2-methyl-1-[(2S)-4-methyl-3-penten-2-yl]-D-threo-pentitol

  • Molecular FormulaC26H46O7
  • Average mass470.639 Da
  • Monoisotopic mass470.324341 Da
  • ChemSpider ID28288313

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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(1R)-1,2-Anhydro-4-[(2S,5S,6R,7S)-8-carboxy-7-hydroxy-5-methoxy-2,4,4,6-tetramethyl-3-oxooctyl]-4,5-dideoxy-2-methyl-1-[(2S)-4-methyl-3-penten-2-yl]-D-threo-pentitol [ACD/IUPAC Name]
(1R)-1,2-Anhydro-4-[(2S,5S,6R,7S)-8-carboxy-7-hydroxy-5-methoxy-2,4,4,6-tetramethyl-3-oxooctyl]-4,5-didesoxy-2-methyl-1-[(2S)-4-methyl-3-penten-2-yl]-D-threo-pentitol [German] [ACD/IUPAC Name]
(1R)-1,2-Anhydro-4-[(2S,5S,6R,7S)-8-carboxy-7-hydroxy-5-méthoxy-2,4,4,6-tétraméthyl-3-oxooctyl]-4,5-didésoxy-2-méthyl-1-[(2S)-4-méthyl-3-pentén-2-yl]-D-thréo-pentitol [French] [ACD/IUPAC Name]
D-erythro-L-ido-7-Trideculosonic acid, 12,13-anhydro-2,4,6,8,9,10-hexadeoxy-13-C-[(1S)-1,3-dimethyl-2-buten-1-yl]-4,6,6,8,10-pentamethyl-12-C-methyl-5-O-methyl-, (13R)- [ACD/Index Name]
gephyronic acid

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

Density: 1.1±0.1 g/cm3
Boiling Point: 607.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 103.5±6.0 kJ/mol
Flash Point: 191.7±25.0 °C
Index of Refraction: 1.499
Molar Refractivity: 128.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 0
ACD/LogP: 3.20
ACD/LogD (pH 5.5): 2.06
ACD/BCF (pH 5.5): 10.33
ACD/KOC (pH 5.5): 76.83
ACD/LogD (pH 7.4): 0.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.31
Polar Surface Area: 117 Å2
Polarizability: 50.7±0.5 10-24cm3
Surface Tension: 41.1±3.0 dyne/cm
Molar Volume: 436.0±3.0 cm3

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