ChemSpider 2D Image | (3S,8S,9S,10R,13R,14S,17R)-3-Hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-2-heptanyl]-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-3'H,12'H-spiro[cyclopenta[a]phenanthrene-1,1'-[2,13]dioxacyclotride cane]-3',12'-dione | C37H60O5

(3S,8S,9S,10R,13R,14S,17R)-3-Hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-2-heptanyl]-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-3'H,12'H-spiro[cyclopenta[a]phenanthrene-1,1'-[2,13]dioxacyclotride cane]-3',12'-dione

  • Molecular FormulaC37H60O5
  • Average mass584.869 Da
  • Monoisotopic mass584.444092 Da
  • ChemSpider ID65792530

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(3S,8S,9S,10R,13R,14S,17R)-3-Hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-2-heptanyl]-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-3'H,12'H-spiro[cyclopenta[a]phenanthrene-1,1'-[2,13]dioxacyclotride cane]-3',12'-dione [ACD/IUPAC Name]
Spiro[1H-cyclopenta[a]phenanthrene-1,2'-[1,3]dioxacyclotridecane]-4',13'-dione, 17-[(1R)-1,5-dimethylhexyl]-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-3-hydroxy-10,13-dimethyl-, (3S,8S,9S,10R, 13R,14S,17R)- [ACD/Index Name]
cholesterol sebacate

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

Density: 1.1±0.1 g/cm3
Boiling Point: 717.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.2 mmHg at 25°C
Enthalpy of Vaporization: 119.8±6.0 kJ/mol
Flash Point: 216.1±26.4 °C
Index of Refraction: 1.535
Molar Refractivity: 168.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 10.19
ACD/LogD (pH 5.5): 9.22
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 2471787.25
ACD/LogD (pH 7.4): 9.22
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 2471787.25
Polar Surface Area: 73 Å2
Polarizability: 66.6±0.5 10-24cm3
Surface Tension: 44.3±5.0 dyne/cm
Molar Volume: 539.4±5.0 cm3

Click to predict properties on the Chemicalize site


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