ChemSpider 2D Image | 2-[(4a'R,4b'S,5'S,6a'R,6b'R,9a'S,10a'R,10b'R)-4b'-Fluoro-5'-hydroxy-4a',6a'-dimethyl-2'-oxo-2',4a',4b',5',6',6a',9a',10',10a',10b',11',12'-dodecahydro-6b'H-spiro[cyclopentane-1,8'-naphtho[2',1':4,5]in deno[1,2-d][1,3]dioxol]-6b'-yl]-2-oxoethyl acetate | C28H35FO7

2-[(4a'R,4b'S,5'S,6a'R,6b'R,9a'S,10a'R,10b'R)-4b'-Fluoro-5'-hydroxy-4a',6a'-dimethyl-2'-oxo-2',4a',4b',5',6',6a',9a',10',10a',10b',11',12'-dodecahydro-6b'H-spiro[cyclopentane-1,8'-naphtho[2',1':4,5]in deno[1,2-d][1,3]dioxol]-6b'-yl]-2-oxoethyl acetate

  • Molecular FormulaC28H35FO7
  • Average mass502.572 Da
  • Monoisotopic mass502.236694 Da
  • ChemSpider ID62609346

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

2-[(4a'R,4b'S,5'S,6a'R,6b'R,9a'S,10a'R,10b'R)-4b'-Fluoro-5'-hydroxy-4a',6a'-dimethyl-2'-oxo-2',4a',4b',5',6',6a',9a',10',10a',10b',11',12'-dodecahydro-6b'H-spiro[cyclopentane-1,8'-naphtho[2',1':4,5]in deno[1,2-d][1,3]dioxol]-6b'-yl]-2-oxoethyl acetate [ACD/IUPAC Name]
Spiro[cyclopentane-1,8'-[2H]naphth[2',1':4,5]indeno[1,2-d][1,3]dioxol]-2'-one, 6'b-[2-(acetyloxy)acetyl]-4'b-fluoro-4'a,4'b,5',6',6'a,6'b,9'a,10',10'a,10'b,11',12'-dodecahydro-5'-hydroxy-4'a,6'a-dimet hyl-, (4a'R,4b'S,5'S,6a'R,6b'R,9a'S,10a'R,10b'R)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 635.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.3 mmHg at 25°C
Enthalpy of Vaporization: 107.7±6.0 kJ/mol
Flash Point: 338.4±31.5 °C
Index of Refraction: 1.586
Molar Refractivity: 126.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 4.09
ACD/LogD (pH 5.5): 3.56
ACD/BCF (pH 5.5): 296.69
ACD/KOC (pH 5.5): 2047.74
ACD/LogD (pH 7.4): 3.56
ACD/BCF (pH 7.4): 296.68
ACD/KOC (pH 7.4): 2047.74
Polar Surface Area: 99 Å2
Polarizability: 50.0±0.5 10-24cm3
Surface Tension: 54.7±5.0 dyne/cm
Molar Volume: 375.9±5.0 cm3

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