ChemSpider 2D Image | (4S,5S)-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}-4-isobutyl-3-methylenedihydr o-2(3H)-furanone | C34H52O6

(4S,5S)-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}-4-isobutyl-3-methylenedihydr o-2(3H)-furanone

  • Molecular FormulaC34H52O6
  • Average mass556.773 Da
  • Monoisotopic mass556.376404 Da
  • ChemSpider ID10166595

  • 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,5S)-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}-4-isobutyl-3-methylendihydro-2( 3H)-furanon [German] [ACD/IUPAC Name]
(4S,5S)-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}-4-isobutyl-3-methylenedihydr o-2(3H)-furanone [ACD/IUPAC Name]
(4S,5S)-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}-4-isobutyl-3-méthylènedihydr o-2(3H)-furanone [French] [ACD/IUPAC Name]
(4S,5S)-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-methylidene-4-(2-methylpropyl)dihydrofuran-2(3H)-one (non-preferred name)
2(3H)-Furanone, 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-4 -(2-methylpropyl)-, (4S,5S)- [ACD/Index Name]
2(3H)-furanone, 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-4-(2-methylpropyl)-, (4S,5S)-
(23S,24S)-25-dehydro-1-α-hydroxy-2-α-(3-hydroxypropoxy)-24-isobutylvitaminD3-26,23-lactone

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

Density: 1.1±0.1 g/cm3
Boiling Point: 729.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.4 mmHg at 25°C
Enthalpy of Vaporization: 121.7±6.0 kJ/mol
Flash Point: 226.5±26.4 °C
Index of Refraction: 1.555
Molar Refractivity: 157.8±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 6.61
ACD/LogD (pH 5.5): 6.01
ACD/BCF (pH 5.5): 21912.34
ACD/KOC (pH 5.5): 44529.84
ACD/LogD (pH 7.4): 6.01
ACD/BCF (pH 7.4): 21912.31
ACD/KOC (pH 7.4): 44529.79
Polar Surface Area: 96 Å2
Polarizability: 62.5±0.5 10-24cm3
Surface Tension: 47.1±5.0 dyne/cm
Molar Volume: 491.6±5.0 cm3

Click to predict properties on the Chemicalize site


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