Found 1 result

Search term: XDQIJWKEEFHDSL (Found by InChIKey (skeleton match))
ChemSpider 2D Image | (2S,4aS,4bR,10aR)-1,8,9-Trihydroxy-7,7-bis(hydroxymethyl)-4',4',4a,4b,10a-pentamethyl-3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11-tetradecahydro-1H,3'H-spiro[chrysene-2,1'-cyclopentan]-3'-one | C29H46O6

(2S,4aS,4bR,10aR)-1,8,9-Trihydroxy-7,7-bis(hydroxymethyl)-4',4',4a,4b,10a-pentamethyl-3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11-tetradecahydro-1H,3'H-spiro[chrysene-2,1'-cyclopentan]-3'-one

  • Molecular FormulaC29H46O6
  • Average mass490.672 Da
  • Monoisotopic mass490.329437 Da
  • ChemSpider ID30650616

  • defined stereocentres - 4 of 9 defined stereocentres

More details:

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

(2S,4aS,4bR,10aR)-1,8,9-Trihydroxy-7,7-bis(hydroxymethyl)-4',4',4a,4b,10a-pentamethyl-3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11-tetradecahydro-1H,3'H-spiro[chrysene-2,1'-cyclopentan]-3'-on [German] [ACD/IUPAC Name]
(2S,4aS,4bR,10aR)-1,8,9-Trihydroxy-7,7-bis(hydroxymethyl)-4',4',4a,4b,10a-pentamethyl-3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11-tetradecahydro-1H,3'H-spiro[chrysene-2,1'-cyclopentan]-3'-one [ACD/IUPAC Name]
(2S,4aS,4bR,10aR)-1,8,9-Trihydroxy-7,7-bis(hydroxyméthyl)-4',4',4a,4b,10a-pentaméthyl-3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11-tétradécahydro-1H,3'H-spiro[chrysene-2,1'-cyclopentan]-3'-one [French] [ACD/IUPAC Name]
Spiro[chrysene-2(1H),1'-cyclopentan]-3'-one, 3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11-tetradecahydro-1,8,9-trihydroxy-7,7-bis(hydroxymethyl)-4',4',4a,4b,10a-pentamethyl-, (2S,4aS,4bR,10aR)- [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: 646.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.4 mmHg at 25°C
Enthalpy of Vaporization: 109.1±6.0 kJ/mol
Flash Point: 358.5±28.0 °C
Index of Refraction: 1.598
Molar Refractivity: 133.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 5
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 2.74
ACD/LogD (pH 5.5): 3.19
ACD/BCF (pH 5.5): 155.74
ACD/KOC (pH 5.5): 1290.98
ACD/LogD (pH 7.4): 3.19
ACD/BCF (pH 7.4): 155.74
ACD/KOC (pH 7.4): 1290.98
Polar Surface Area: 118 Å2
Polarizability: 52.9±0.5 10-24cm3
Surface Tension: 59.4±5.0 dyne/cm
Molar Volume: 391.2±5.0 cm3

Click to predict properties on the Chemicalize site


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