Found 1 result

Search term: QPRQJOHKNJIMGN-WVUAJZTGSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | OLIGOMYCIN B | C45H72O12

OLIGOMYCIN B

  • Molecular FormulaC45H72O12
  • Average mass805.046 Da
  • Monoisotopic mass804.502380 Da
  • ChemSpider ID34988826

  • 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,27S,28S,29R)-22-Ethyl-7,11,14,15-tetrahydroxy-6'-[(2R)-2-hydroxypropyl]-5',6,8,10,12,14,16,28,29-nonamethyl-5',6'-dihydro-3H,9H,13H-spir o[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-pyran]-3,3',9,13(4'H)-tetrone [ACD/IUPAC Name]
11050-94-5 [RN]
OLIGOMYCIN B
Spiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-[2H]pyran]-3,3',9,13(4'H)-tetrone, 22-ethyl-5',6'-dihydro-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,27S,28S,29R)- [ACD/Index Name]
(1R,4E,5'S,6S,6'S,7R,8S,10R,11R,12S,14R,15S,16R,18E,20E,22R,25S,27S,28S,29R)-22-ethyl-7,11,14,15-tetrahydroxy-6'-[(2R)-2-hydroxypropyl]-5',6,8,10,12,14,16,28,29-nonamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,3',9,13-tetrone
234-275-5 [EINECS]
28-oxo-oligomycin A
EFB
Oligomycin A, 28-oxo-
Oligomycins
More...
  • Miscellaneous

    • Chemical Class:

      An oligomycin with formula C45H72O12 that is oligomycin A in which the spirocyclic ring bearing the 2-hydroxypropyl substituent has been substituted by an oxo group at the carbon which is directly att ached to the spirocentre. It is a nonselective inhibitor of the mitochondrial F1F0 ATP synthase. ChEBI CHEBI:7751

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

Density: 1.2±0.1 g/cm3
Boiling Point: 911.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 150.4±6.0 kJ/mol
Flash Point: 260.3±27.8 °C
Index of Refraction: 1.547
Molar Refractivity: 217.0±0.4 cm3
#H bond acceptors: 12
#H bond donors: 5
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 4
ACD/LogP: 5.50
ACD/LogD (pH 5.5): 4.46
ACD/BCF (pH 5.5): 1454.44
ACD/KOC (pH 5.5): 6389.35
ACD/LogD (pH 7.4): 4.46
ACD/BCF (pH 7.4): 1454.43
ACD/KOC (pH 7.4): 6389.29
Polar Surface Area: 197 Å2
Polarizability: 86.0±0.5 10-24cm3
Surface Tension: 51.4±5.0 dyne/cm
Molar Volume: 684.9±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement