ChemSpider 2D Image | (1S,3R,5Z,7E,17alpha,23R)-23-(2-Hydroxy-2-methylpropyl)-20,24-epoxy-9,10-secochola-5,7,10-triene-1,3-diol | C28H44O4

(1S,3R,5Z,7E,17α,23R)-23-(2-Hydroxy-2-methylpropyl)-20,24-epoxy-9,10-secochola-5,7,10-triene-1,3-diol

  • Molecular FormulaC28H44O4
  • Average mass444.647 Da
  • Monoisotopic mass444.323975 Da
  • ChemSpider ID25057242

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(1S,3R,5Z,7E,14β,17α,23R)-23-(2-hydroxy-2-methylpropyl)-20,24-epoxy-9,10-secochola-5,7,10-triene-1,3-diol
(1S,3R,5Z,7E,17α,23R)-23-(2-Hydroxy-2-methylpropyl)-20,24-epoxy-9,10-secochola-5,7,10-trien-1,3-diol [German] [ACD/IUPAC Name]
(1S,3R,5Z,7E,17α,23R)-23-(2-Hydroxy-2-methylpropyl)-20,24-epoxy-9,10-secochola-5,7,10-triene-1,3-diol [ACD/IUPAC Name]
(1S,3R,5Z,7E,17α,23R)-23-(2-Hydroxy-2-méthylpropyl)-20,24-époxy-9,10-sécochola-5,7,10-triène-1,3-diol [French] [ACD/IUPAC Name]
1,3-Cyclohexanediol, 4-methylene-5-[(2E)-2-[(1S,3aS,7aS)-octahydro-7a-methyl-1-[(2S,4R)-tetrahydro-4-(2-hydroxy-2-methylpropyl)-2-methyl-2-furanyl]-4H-inden-4-ylidene]ethylidene]-, (1R,3S,5Z)- [ACD/Index Name]
(1S,3R,5Z,7Z,23R)-23-(2-hydroxy-2-methylpropyl)-20,24-epoxy-9,10-secochola-5,7,10-triene-1,3-diol
AMCR277B
  • Miscellaneous

    • Chemical Class:

      A hydroxycalciol that is calcitriol which has undergone formal oxidative coupling at positions 20 and 23 to the hydroxy group and methyl group, respectively, of methanol to afford the corresponding ox olane ring (the 20<stereo>S</stereo>,23<stereo>R</stereo> stereoisomer). It is less calcemic towards the vitamin D nuclear receptor than 1<stereo>alpha</stereo>,25-dihydroxyvitamin D3 in vivo. ChEBI CHEBI:139027
      A hydroxycalciol that is calcitriol which has undergone formal oxidative coupling at positions 20 and 23 to the hydroxy group and methyl group, respectively, of methanol to afford the corresponding ox olane ring (the 20S,23R stereoisomer). It is less calcemic towards the vitamin D nuclear receptor than 1alpha,25-dihydroxyvitamin D3 in vivo. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:139027

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 595.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 101.8±6.0 kJ/mol
Flash Point: 313.7±30.1 °C
Index of Refraction: 1.564
Molar Refractivity: 128.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.42
ACD/LogD (pH 5.5): 4.64
ACD/BCF (pH 5.5): 1997.02
ACD/KOC (pH 5.5): 8016.97
ACD/LogD (pH 7.4): 4.64
ACD/BCF (pH 7.4): 1997.02
ACD/KOC (pH 7.4): 8016.97
Polar Surface Area: 70 Å2
Polarizability: 51.0±0.5 10-24cm3
Surface Tension: 47.2±5.0 dyne/cm
Molar Volume: 395.6±5.0 cm3

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