ChemSpider 2D Image | isogosterone B | C29H42O7

isogosterone B

  • Molecular FormulaC29H42O7
  • Average mass502.640 Da
  • Monoisotopic mass502.293060 Da
  • ChemSpider ID8681039

  • defined stereocentres - 7 of 8 defined stereocentres

More details:

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

(2R,2'S,3'S,4a'S,4b'R,5S,10a'R)-2',5-Dihydroxy-2',4b'-dimethyl-5-(6-methyl-3-oxo-2-heptanyl)-7'-oxo-3',4,4',4a',4b',5,7',9',10',10a'-decahydro-2'H,3H-spiro[furan-2,1'-phenanthren]-3'-yl acetate [ACD/IUPAC Name]
(2R,2'S,3'S,4a'S,4b'R,5S,10a'R)-2',5-Dihydroxy-2',4b'-dimethyl-5-(6-methyl-3-oxo-2-heptanyl)-7'-oxo-3',4,4',4a',4b',5,7',9',10',10a'-decahydro-2'H,3H-spiro[furan-2,1'-phenanthren]-3'-yl-acetat [German] [ACD/IUPAC Name]
Acétate de (2R,2'S,3'S,4a'S,4b'R,5S,10a'R)-2',5-dihydroxy-2',4b'-diméthyl-5-(6-méthyl-3-oxo-2-heptanyl)-7'-oxo-3',4,4',4a',4b',5,7',9',10',10a'-décahydro-2'H,3H-spiro[furan-2,1'-phenanthren]-3'-yle [French] [ACD/IUPAC Name]
isogosterone B
Spiro[furan-2(3H),1'(2'H)-phenanthren]-7'(9'H)-one, 3'-(acetyloxy)-5-(1,5-dimethyl-2-oxohexyl)-3',4,4',4'a,4'b,5,10',10'a-octahydro-2',5-dihydroxy-2',4'b-dimethyl-, (2R,2'S,3'S,4a'S,4b'R,5S,10a'R)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 639.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.3 mmHg at 25°C
Enthalpy of Vaporization: 108.2±6.0 kJ/mol
Flash Point: 204.0±25.0 °C
Index of Refraction: 1.560
Molar Refractivity: 134.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 3.10
ACD/LogD (pH 5.5): 3.42
ACD/BCF (pH 5.5): 235.69
ACD/KOC (pH 5.5): 1736.72
ACD/LogD (pH 7.4): 3.42
ACD/BCF (pH 7.4): 235.69
ACD/KOC (pH 7.4): 1736.68
Polar Surface Area: 110 Å2
Polarizability: 53.3±0.5 10-24cm3
Surface Tension: 50.7±5.0 dyne/cm
Molar Volume: 416.2±5.0 cm3

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