ChemSpider 2D Image | (2E,4S,5S,6E,8E)-10-[(2R,3S,6S,8S,9R)-8-[(1E,3E)-4-Carboxy-3-methyl-1,3-butadien-1-yl]-9-{[(2E)-4-methoxy-4-oxo-2-butenoyl]oxy}-3-methyl-9-pentyl-1,7-dioxaspiro[5.5]undec-2-yl]-5-hydroxy-4,8-dimethyl- 2,6,8-decatrienoic acid | C38H54O11

(2E,4S,5S,6E,8E)-10-[(2R,3S,6S,8S,9R)-8-[(1E,3E)-4-Carboxy-3-methyl-1,3-butadien-1-yl]-9-{[(2E)-4-methoxy-4-oxo-2-butenoyl]oxy}-3-methyl-9-pentyl-1,7-dioxaspiro[5.5]undec-2-yl]-5-hydroxy-4,8-dimethyl- 2,6,8-decatrienoic acid

  • Molecular FormulaC38H54O11
  • Average mass686.829 Da
  • Monoisotopic mass686.366638 Da
  • ChemSpider ID78439784

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(2E,4S,5S,6E,8E)-10-[(2R,3S,6S,8S,9R)-8-[(1E,3E)-4-Carboxy-3-methyl-1,3-butadien-1-yl]-9-{[(2E)-4-methoxy-4-oxo-2-butenoyl]oxy}-3-methyl-9-pentyl-1,7-dioxaspiro[5.5]undec-2-yl]-5-hydroxy-4,8-dimethyl- 2,6,8-decatrienoic acid [ACD/IUPAC Name]
(2E,4S,5S,6E,8E)-10-[(2R,3S,6S,8S,9R)-8-[(1E,3E)-4-Carboxy-3-methyl-1,3-butadien-1-yl]-9-{[(2E)-4-methoxy-4-oxo-2-butenoyl]oxy}-3-methyl-9-pentyl-1,7-dioxaspiro[5.5]undec-2-yl]-5-hydroxy-4,8-dimethyl- 2,6,8-decatriensäure [German] [ACD/IUPAC Name]
2-Butenedioic acid, (2S,3R,6S,8R,9S)-8-[(2E,4E,6S,7S,8E)-9-carboxy-6-hydroxy-3,7-dimethyl-2,4,8-nonatrien-1-yl]-2-[(1E,3E)-4-carboxy-3-methyl-1,3-butadien-1-yl]-9-methyl-3-pentyl-1,7-dioxaspiro[5.5]un dec-3-yl methyl ester, (2E)- [ACD/Index Name]
Acide (2E,4S,5S,6E,8E)-10-[(2R,3S,6S,8S,9R)-8-[(1E,3E)-4-carboxy-3-méthyl-1,3-butadién-1-yl]-9-{[(2E)-4-méthoxy-4-oxo-2-butenoyl]oxy}-3-méthyl-9-pentyl-1,7-dioxaspiro[5.5]undéc-2-yl]-5-hydroxy-4,8-dim éthyl-2,6,8-décatriénoïque [French] [ACD/IUPAC Name]
Reveromycin D 4' methyl ester

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

Density: 1.2±0.1 g/cm3
Boiling Point: 825.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 136.5±6.0 kJ/mol
Flash Point: 246.7±27.8 °C
Index of Refraction: 1.555
Molar Refractivity: 184.9±0.4 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 3
ACD/LogP: 7.38
ACD/LogD (pH 5.5): 4.64
ACD/BCF (pH 5.5): 718.07
ACD/KOC (pH 5.5): 1151.11
ACD/LogD (pH 7.4): 1.82
ACD/BCF (pH 7.4): 1.08
ACD/KOC (pH 7.4): 1.72
Polar Surface Area: 166 Å2
Polarizability: 73.3±0.5 10-24cm3
Surface Tension: 51.9±5.0 dyne/cm
Molar Volume: 576.3±5.0 cm3

Click to predict properties on the Chemicalize site


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