ChemSpider 2D Image | Fidaxomicin | C52H74Cl2O18

Fidaxomicin

  • Molecular FormulaC52H74Cl2O18
  • Average mass1058.039 Da
  • Monoisotopic mass1056.425171 Da
  • ChemSpider ID8209640
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 14 of 14 defined stereocentres


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(2R,3S,4S,5S,6R)-6-({(3E,5E,8S,9E,11S,12R,13E,15E,18S)-12-{[(2R,3S,4R,5S)-3,4-Dihydroxy-5-(isobutyryloxy)-6,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-11-ethyl-8-hydroxy-18-[(1R)-1-hydroxyethyl]-9,13,15- trimethyl-2-oxooxacyclooctadeca-3,5,9,13,15-pentaen-3-yl}methoxy)-4-hydroxy-5-methoxy-2-methyltetrahydro-2H-pyran-3-yl 3,5-dichloro-2-ethyl-4,6-dihydroxybenzoate (non-preferred name) [ACD/IUPAC Name]
(2R,3S,4S,5S,6R)-6-({(3E,5E,8S,9E,11S,12R,13E,15E,18S)-12-{[(2R,3S,4R,5S)-3,4-Dihydroxy-5-(isobutyryloxy)-6,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-11-ethyl-8-hydroxy-18-[(1R)-1-hydroxyethyl]-9,13,15- trimethyl-2-oxooxacyclooctadeca-3,5,9,13,15-pentaen-3-yl}methoxy)-4-hydroxy-5-methoxy-2-methyltetrahydro-2H-pyran-3-yl-3,5-dichlor-2-ethyl-4,6-dihydroxybenzoat [German] [ACD/IUPAC Name]
3,5-Dichloro-2-éthyl-4,6-dihydroxybenzoate de (2R,3S,4S,5S,6R)-6-({(3E,5E,8S,9E,11S,12R,13E,15E,18S)-12-{[(2R,3S,4R,5S)-3,4-dihydroxy-5-(isobutyryloxy)-6,6-diméthyltétrahydro-2H-pyran-2-yl]oxy}-11-éth yl-8-hydroxy-18-[(1R)-1-hydroxyéthyl]-9,13,15-triméthyl-2-oxooxacyclooctadéca-3,5,9,13,15-pentaén-3-yl}méthoxy)-4-hydroxy-5-méthoxy-2-méthyltétrahydro-2H-pyran-3-yle [French] [ACD/IUPAC Name]
873857-62-6 [RN]
9038
clostomicin B1
Dificid [Trade name]
fidaxomicina [Spanish] [INN]
fidaxomicine [French] [INN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 1046.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 160.4±3.0 kJ/mol
Flash Point: 586.7±34.3 °C
Index of Refraction: 1.590
Molar Refractivity: 266.6±0.4 cm3
#H bond acceptors: 18
#H bond donors: 7
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 4
ACD/LogP: 10.73
ACD/LogD (pH 5.5): 8.96
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 922734.88
ACD/LogD (pH 7.4): 6.59
ACD/BCF (pH 7.4): 11306.10
ACD/KOC (pH 7.4): 3883.04
Polar Surface Area: 267 Å2
Polarizability: 105.7±0.5 10-24cm3
Surface Tension: 61.6±5.0 dyne/cm
Molar Volume: 790.0±5.0 cm3

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