ChemSpider 2D Image | (4S,5R)-4-Butyl-5-{(2R)-2-[(1R,3aS,4E,7aR)-4-{(2Z)-2-[(3R,4S,5R)-3,5-dihydroxy-4-(3-hydroxypropoxy)-2-methylenecyclohexylidene]ethylidene}-7a-methyloctahydro-1H-inden-1-yl]propyl}-3-methylenedihydro-2 (3H)-furanone | C34H52O6

(4S,5R)-4-Butyl-5-{(2R)-2-[(1R,3aS,4E,7aR)-4-{(2Z)-2-[(3R,4S,5R)-3,5-dihydroxy-4-(3-hydroxypropoxy)-2-methylenecyclohexylidene]ethylidene}-7a-methyloctahydro-1H-inden-1-yl]propyl}-3-methylenedihydro-2 (3H)-furanone

  • Molecular FormulaC34H52O6
  • Average mass556.773 Da
  • Monoisotopic mass556.376404 Da
  • ChemSpider ID10166992

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(4S,5R)-4-Butyl-5-{(2R)-2-[(1R,3aS,4E,7aR)-4-{(2Z)-2-[(3R,4S,5R)-3,5-dihydroxy-4-(3-hydroxypropoxy)-2-methylencyclohexyliden]ethyliden}-7a-methyloctahydro-1H-inden-1-yl]propyl}-3-methylendihydro-2(3H) -furanon [German] [ACD/IUPAC Name]
(4S,5R)-4-Butyl-5-{(2R)-2-[(1R,3aS,4E,7aR)-4-{(2Z)-2-[(3R,4S,5R)-3,5-dihydroxy-4-(3-hydroxypropoxy)-2-methylenecyclohexylidene]ethylidene}-7a-methyloctahydro-1H-inden-1-yl]propyl}-3-methylenedihydro-2 (3H)-furanone [ACD/IUPAC Name]
(4S,5R)-4-Butyl-5-{(2R)-2-[(1R,3aS,4E,7aR)-4-{(2Z)-2-[(3R,4S,5R)-3,5-dihydroxy-4-(3-hydroxypropoxy)-2-méthylènecyclohexylidène]éthylidène}-7a-méthyloctahydro-1H-indén-1-yl]propyl}-3-méthylènedihydro-2 (3H)-furanone [French] [ACD/IUPAC Name]
(4S,5R)-4-butyl-5-{(2R)-2-[(1R,3aS,4E,7aR)-4-{(2Z)-2-[(3R,4S,5R)-3,5-dihydroxy-4-(3-hydroxypropoxy)-2-methylidenecyclohexylidene]ethylidene}-7a-methyloctahydro-1H-inden-1-yl]propyl}-3-methylidenedihydrofuran-2(3H)-one (non-preferred name)
2(3H)-Furanone, 4-butyl-5-[(2R)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3R,4S,5R)-3,5-dihydroxy-4-(3-hydroxypropoxy)-2-methylenecyclohexylidene]ethylidene]octahydro-7a-methyl-1H-inden-1-yl]propyl]dihydro-3-met hylene-, (4S,5R)- [ACD/Index Name]
2(3H)-furanone, 4-butyl-5-[(2R)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3R,4S,5R)-3,5-dihydroxy-4-(3-hydroxypropoxy)-2-methylenecyclohexylidene]ethylidene]octahydro-7a-methyl-1H-inden-1-yl]propyl]dihydro-3-methylene-, (4S,5R)-
(23R,24S)-25-dehydro-24-butyl-1-α-hydroxy-2-α-(3-hydroxypropoxy)vitamin D3-26,23-lactone
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL385001/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 734.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.5 mmHg at 25°C
Enthalpy of Vaporization: 122.3±6.0 kJ/mol
Flash Point: 228.0±26.4 °C
Index of Refraction: 1.556
Molar Refractivity: 157.8±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 6.79
ACD/LogD (pH 5.5): 6.18
ACD/BCF (pH 5.5): 29279.25
ACD/KOC (pH 5.5): 54795.90
ACD/LogD (pH 7.4): 6.18
ACD/BCF (pH 7.4): 29279.21
ACD/KOC (pH 7.4): 54795.84
Polar Surface Area: 96 Å2
Polarizability: 62.6±0.5 10-24cm3
Surface Tension: 47.6±5.0 dyne/cm
Molar Volume: 491.0±5.0 cm3

Click to predict properties on the Chemicalize site


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