ChemSpider 2D Image | (2S,2'S,4a'R,4b'S,7'S,10a'R)-7'-Hydroxy-2',4b',7,8',8',10a'-hexamethyl-3',4',4a',4b',5',6',7',8',8a',9',10',10a'-dodecahydro-2'H,3H-spiro[1-benzofuran-2,1'-phenanthrene]-4,5-dione | C27H38O4

(2S,2'S,4a'R,4b'S,7'S,10a'R)-7'-Hydroxy-2',4b',7,8',8',10a'-hexamethyl-3',4',4a',4b',5',6',7',8',8a',9',10',10a'-dodecahydro-2'H,3H-spiro[1-benzofuran-2,1'-phenanthrene]-4,5-dione

  • Molecular FormulaC27H38O4
  • Average mass426.588 Da
  • Monoisotopic mass426.277008 Da
  • ChemSpider ID23147914

  • defined stereocentres - 6 of 7 defined stereocentres

More details:

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

(2S,2'S,4a'R,4b'S,7'S,10a'R)-7'-Hydroxy-2',4b',7,8',8',10a'-hexamethyl-3',4',4a',4b',5',6',7',8',8a',9',10',10a'-dodecahydro-2'H,3H-spiro[1-benzofuran-2,1'-phenanthrene]-4,5-dion [German] [ACD/IUPAC Name]
(2S,2'S,4a'R,4b'S,7'S,10a'R)-7'-Hydroxy-2',4b',7,8',8',10a'-hexamethyl-3',4',4a',4b',5',6',7',8',8a',9',10',10a'-dodecahydro-2'H,3H-spiro[1-benzofuran-2,1'-phenanthrene]-4,5-dione [ACD/IUPAC Name]
(2S,2'S,4a'R,4b'S,7'S,10a'R)-7'-Hydroxy-2',4b',7,8',8',10a'-hexaméthyl-3',4',4a',4b',5',6',7',8',8a',9',10',10a'-dodécahydro-2'H,3H-spiro[1-benzofuran-2,1'-phenanthrene]-4,5-dione [French] [ACD/IUPAC Name]
Spiro[benzofuran-2(3H),1'(2'H)-phenanthrene]-4,5-dione, 3',4',4'a,4'b,5',6',7',8',8'a,9',10',10'a-dodecahydro-7'-hydroxy-2',4'b,7,8',8',10'a-hexamethyl-, (2S,2'S,4a'R,4b'S,7'S,10a'R)- [ACD/Index Name]
7'-hydroxy-2',4b',7,8',8',10a'-hexamethylspiro[2,3,4,5-tetrahydrobenzo[b]furan-2,1'-perhydrophenanthrene]-4,5-dione
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL299354/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 526.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 92.2±6.0 kJ/mol
Flash Point: 169.2±23.6 °C
Index of Refraction: 1.569
Molar Refractivity: 119.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.85
ACD/LogD (pH 5.5): 5.75
ACD/BCF (pH 5.5): 13890.71
ACD/KOC (pH 5.5): 32132.93
ACD/LogD (pH 7.4): 5.75
ACD/BCF (pH 7.4): 13890.71
ACD/KOC (pH 7.4): 32132.93
Polar Surface Area: 64 Å2
Polarizability: 47.4±0.5 10-24cm3
Surface Tension: 46.8±5.0 dyne/cm
Molar Volume: 364.3±5.0 cm3

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