ChemSpider 2D Image | gambierol | C43H64O11

gambierol

  • Molecular FormulaC43H64O11
  • Average mass756.962 Da
  • Monoisotopic mass756.444885 Da
  • ChemSpider ID4946332

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 18 of 18 defined stereocentres

More details:

Featured data source
Natural Product Updates

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

(2S,4S,4aS,5aR,6aS,7aR,9aS,10aR,11aS,13R,14S,16aR,17aS,18aR,19aS,20aR,21aS,22aR)-13-[(1Z,3Z)-1,3,6-Heptatrien-1-yl]-2-(3-hydroxypropyl)-4a,5a,14,17a,18a-pentamethyl-2,3,4,4a,5a,6,6a,7a,8,9,9a,10a,11,1 1a,13,14,16a,17a,18,18a,19a,20,20a,21a,22,22a-hexacosahydrooxepino[2'',3'':5',6']pyrano[2',3':5,6]pyrano[3,2-b]pyrano[2''',3''':5'',6'']pyrano[2'',3'':5',6']pyrano[2',3':5,6]pyrano[2,3-f]oxepin-4,14-d iol [German] [ACD/IUPAC Name]
(2S,4S,4aS,5aR,6aS,7aR,9aS,10aR,11aS,13R,14S,16aR,17aS,18aR,19aS,20aR,21aS,22aR)-13-[(1Z,3Z)-1,3,6-Heptatrien-1-yl]-2-(3-hydroxypropyl)-4a,5a,14,17a,18a-pentamethyl-2,3,4,4a,5a,6,6a,7a,8,9,9a,10a,11,1 1a,13,14,16a,17a,18,18a,19a,20,20a,21a,22,22a-hexacosahydrooxepino[2'',3'':5',6']pyrano[2',3':5,6]pyrano[3,2-b]pyrano[2''',3''':5'',6'']pyrano[2'',3'':5',6']pyrano[2',3':5,6]pyrano[2,3-f]oxepine-4,14- diol [ACD/IUPAC Name]
(2S,4S,4aS,5aR,6aS,7aR,9aS,10aR,11aS,13R,14S,16aR,17aS,18aR,19aS,20aR,21aS,22aR)-13-[(1Z,3Z)-1,3,6-Heptatrién-1-yl]-2-(3-hydroxypropyl)-4a,5a,14,17a,18a-pentaméthyl-2,3,4,4a,5a,6,6a,7a,8,9,9a,10a,11,1 1a,13,14,16a,17a,18,18a,19a,20,20a,21a,22,22a-hexacosahydrooxépino[2'',3'':5',6']pyrano[2',3':5,6]pyrano[3,2-b]pyrano[2''',3''':5'',6'']pyrano[2'',3'':5',6']pyrano[2',3':5,6]pyrano[2,3-f]oxépine-4,14- diol [French] [ACD/IUPAC Name]
(31R)-4,8:7,11:10,14:13,17:16,21:20,24:23,27:26,31-octaanhydro-2,3,5,9,12,15,18,19,22,25,28,29-dodecadeoxy-31-[(1Z,3Z)-hepta-1,3,6-trien-1-yl]-7,11,21,23-tetramethyl-30-C-methyl-D-glycero-D-allo-D-allo-D-allo-D-allo-hentriacont-28-enitol
146763-62-4 [RN]
D-glycero-D-allo-D-allo-D-allo-D-allo-hentriacont-28-enitol, 4,8:7,11:10,14:13,17:16,21:20,24:23,27:26,31-octaanhydro-2,3,5,9,12,15,18,19,22,25,28,29-dodecadeoxy-31-C-[(1Z,3Z)-1,3,6-heptatrien-1-yl]-7,11,21,23,30-penta-C-methyl-, (31R)-
gambierol
(1S,3R,5S,7R,10S,11R,13S,15R,17S,20R,22S,24R,26S,27S,29S,31R,33S,35R)-11-[(1Z,3Z)-hepta-1,3,6-trien-1-yl]-29-(3-hydroxypropyl)-3,5,10,24,26-pentamethyl-2,6,12,16,21,25,30,34-octaoxaoctacyclo[18.16.0.03,17.05,15.07,13.022,35.024,33.026,31]hexatriacont-8-ene-10,27-diol
Gambierol Analogue
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL266438/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 823.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 136.2±6.0 kJ/mol
Flash Point: 452.0±34.3 °C
Index of Refraction: 1.548
Molar Refractivity: 203.7±0.3 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: 5.43
ACD/LogD (pH 5.5): 5.38
ACD/BCF (pH 5.5): 7266.51
ACD/KOC (pH 5.5): 20208.20
ACD/LogD (pH 7.4): 5.38
ACD/BCF (pH 7.4): 7266.49
ACD/KOC (pH 7.4): 20208.16
Polar Surface Area: 135 Å2
Polarizability: 80.8±0.5 10-24cm3
Surface Tension: 47.9±3.0 dyne/cm
Molar Volume: 641.0±3.0 cm3

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