ChemSpider 2D Image | Oligomycin A | C45H74O11

Oligomycin A

  • Molecular FormulaC45H74O11
  • Average mass791.063 Da
  • Monoisotopic mass790.523132 Da
  • ChemSpider ID26366644

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 18 of 18 defined stereocentres

More details:

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

(1R,4E,5'S,6S,6'S,7R,8S,10R,11R,12S,14R,15S,16R,18E,20E,22R,25S,27R,28S,29R)-22-Ethyl-7,11,14,15-tetrahydroxy-6'-[(2R)-2-hydroxypropyl]-5',6,8,10,12,14,16,28,29-nonamethyl-3',4',5',6'-tetrahydro-3H,9H ,13H-spiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-pyran]-3,9,13-trione [ACD/IUPAC Name]
579-13-5 [RN]
Oligomycin A
Spiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-[2H]pyran]-3,9,13-trione, 22-ethyl-3',4',5',6'-tetrahydro-7,11,14,15-tetrahydroxy-6'-[(2R)-2-hydroxypropyl]-5',6,8,10,12,14,16,28,29-noname thyl-, (1R,4E,5'S,6S,6'S,7R,8S,10R,11R,12S,14R,15S,16R,18E,20E,22R,25S,27R,28S,29R)- [ACD/Index Name]
209-437-3 [EINECS]
BS-17677
EFO
MFCD00065705 [MDL number]
UNII-05HQS4AI99
UNII-14JVM0OHLV

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

RP-32705 [DBID]
  • Miscellaneous

    • Chemical Class:

      An oligomycin with formula C45H74011. An inhibitor of mitochondrial F1FO ATP synthase that induces apoptosis in a variety of cell types and exhibits antifungal, antitumour, and nematicidal activities, but its clinical application has been limited by poor solubility in water and other biocompatible solvents. ChEBI CHEBI:28285

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

Density: 1.1±0.1 g/cm3
Boiling Point: 886.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 146.3±6.0 kJ/mol
Flash Point: 252.0±27.8 °C
Index of Refraction: 1.543
Molar Refractivity: 216.9±0.4 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 4
ACD/LogP: 6.17
ACD/LogD (pH 5.5): 5.64
ACD/BCF (pH 5.5): 11382.11
ACD/KOC (pH 5.5): 27863.36
ACD/LogD (pH 7.4): 5.64
ACD/BCF (pH 7.4): 11382.00
ACD/KOC (pH 7.4): 27863.09
Polar Surface Area: 180 Å2
Polarizability: 86.0±0.5 10-24cm3
Surface Tension: 49.9±5.0 dyne/cm
Molar Volume: 688.2±5.0 cm3

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