ChemSpider 2D Image | Bafilomycin A1 | C35H58O9

Bafilomycin A1

  • Molecular FormulaC35H58O9
  • Average mass622.830 Da
  • Monoisotopic mass622.408081 Da
  • ChemSpider ID4642865

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 12 of 12 defined stereocentres

More details:

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

(5R)-2,4-Dideoxy-1-C-{(2S,3R,4S)-3-hydroxy-4-[(2R,3S,4E,6E,9S,10S,11R,12E,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxooxacyclohexadeca-4,6,12,14-tetraen-2-yl]-2-pentanyl}-5-isopropyl-4- ;methyl-α-D-threo-pentopyranose [ACD/IUPAC Name]
(5R)-2,4-Dideoxy-1-C-{(2S,3R,4S)-3-hydroxy-4-[(2R,3S,4E,6E,9S,10S,11R,12E,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxooxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl}-5-isopropyl-4-methyl-α-D-threo-pentopyranose
(5R)-2,4-Didesoxy-1-C-{(2S,3R,4S)-3-hydroxy-4-[(2R,3S,4E,6E,9S,10S,11R,12E,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxooxacyclohexadeca-4,6,12,14-tetraen-2-yl]-2-pentanyl}-5-isopropyl-4 ;-methyl-α-D-threo-pentopyranose [German] [ACD/IUPAC Name]
(5R)-2,4-Didésoxy-1-C-{(2S,3R,4S)-3-hydroxy-4-[(2R,3S,4E,6E,9S,10S,11R,12E,14Z)-10-hydroxy-3,15-diméthoxy-7,9,11,13-tétraméthyl-16-oxooxacyclohexadéca-4,6,12,14-tétraén-2-yl]-2-pentanyl}-5-isopropyl-4 ;-méthyl-α-D-thréo-pentopyranose [French] [ACD/IUPAC Name]
88899-55-2 [RN]
Bafilomycin A1
MFCD06795130 [MDL number]
Oxacyclohexadeca-3,5,11,13-tetraen-2-one, 8-hydroxy-16-[(1S,2R,3S)-2-hydroxy-1-methyl-3-[(2R,4R,5S,6R)-tetrahydro-2,4-dihydroxy-5-methyl-6-(1-methylethyl)-2H-pyran-2-yl]butyl]-3,15-dimethoxy-5,7,9,11-
tetramethyl-, (3Z,5E,7R,8S,9S,11E,13E,15S,16R)-
α-D-threo-Pentopyranose, 2,4-dideoxy-1-C-[(1S,2R,3S)-2-hydroxy-3-[(2R,3S,4E,6E,9S,10S,11R,12E,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxooxacyclohexadeca-4,6,12,14-tetraen-2-yl]-1- methylbutyl]-4-methyl-5-C-(1-methylethyl)-, (5R)- [ACD/Index Name]
More...

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

4730700 [DBID]
3640011 [DBID]
3640011; 4730699; 4730700 [DBID]
4730699 [DBID]
AIDS024518 [DBID]
AIDS-024518 [DBID]
NSC 381866 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Chemical Class:

      The most used of the bafilomycins, a family of toxic macrolide antibiotics derived from <ital>Streptomyces griseus</ital>. ChEBI CHEBI:22689
      The most used of the bafilomycins, a family of toxic macrolide antibiotics derived from Streptomyces griseus. ChEBI CHEBI:22689

    • Bio Activity:

      <p>Highly potent and selective vacuolar-type proton translocating ATPase (V-ATPase) inhibitor (IC<sub>50</sub> = 50 pM for chromaffin granule membranes). </p> <p>Displays neuroprotective, pro-apoptotic and antibiotic properties.</p> <p>Inhibits autophagy by targeting lysosomes. Increases LC3-II by inhibiting its degradation.</p> <p>Recently investigated as part of COVID-19 compound repurposing.</p> Hello Bio HB1125

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

Density: 1.1±0.1 g/cm3
Boiling Point: 770.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.0 mmHg at 25°C
Enthalpy of Vaporization: 127.8±6.0 kJ/mol
Flash Point: 232.2±26.4 °C
Index of Refraction: 1.535
Molar Refractivity: 171.9±0.4 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 3.88
ACD/LogD (pH 5.5): 4.12
ACD/BCF (pH 5.5): 796.57
ACD/KOC (pH 5.5): 4152.40
ACD/LogD (pH 7.4): 4.12
ACD/BCF (pH 7.4): 796.57
ACD/KOC (pH 7.4): 4152.37
Polar Surface Area: 135 Å2
Polarizability: 68.2±0.5 10-24cm3
Surface Tension: 46.1±5.0 dyne/cm
Molar Volume: 552.3±5.0 cm3

Click to predict properties on the Chemicalize site


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