ChemSpider 2D Image | (1R,3R,7Z,14beta,17beta)-17-[(2R)-6-Hydroxy-6-methyl-4-heptyn-2-yl]-9,10-secoestra-5,7-diene-1,3-diol | C26H40O3

(1R,3R,7Z,14β,17β)-17-[(2R)-6-Hydroxy-6-methyl-4-heptyn-2-yl]-9,10-secoestra-5,7-diene-1,3-diol

  • Molecular FormulaC26H40O3
  • Average mass400.594 Da
  • Monoisotopic mass400.297760 Da
  • ChemSpider ID28824249

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(1R,3R,7Z,14β,17β)-17-[(2R)-6-Hydroxy-6-methyl-4-heptin-2-yl]-9,10-secoestra-5,7-dien-1,3-diol [German] [ACD/IUPAC Name]
(1R,3R,7Z,14β,17β)-17-[(2R)-6-Hydroxy-6-methyl-4-heptyn-2-yl]-9,10-secoestra-5,7-diene-1,3-diol [ACD/IUPAC Name]
(1R,3R,7Z,14β,17β)-17-[(2R)-6-Hydroxy-6-méthyl-4-heptyn-2-yl]-9,10-sécoestra-5,7-diène-1,3-diol [French] [ACD/IUPAC Name]
1,3-Cyclohexanediol, 5-[(2Z)-2-[(1R,3aR,7aR)-octahydro-1-[(1R)-5-hydroxy-1,5-dimethyl-3-hexyn-1-yl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-, (1R,3R)- [ACD/Index Name]
163217-09-2 [RN]
Inecalcitol [INN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 568.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 98.0±6.0 kJ/mol
Flash Point: 244.6±24.7 °C
Index of Refraction: 1.627
Molar Refractivity: 122.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.05
ACD/LogD (pH 5.5): 4.95
ACD/BCF (pH 5.5): 3396.30
ACD/KOC (pH 5.5): 11724.34
ACD/LogD (pH 7.4): 4.95
ACD/BCF (pH 7.4): 3396.29
ACD/KOC (pH 7.4): 11724.32
Polar Surface Area: 61 Å2
Polarizability: 48.4±0.5 10-24cm3
Surface Tension: 60.9±3.0 dyne/cm
Molar Volume: 344.2±3.0 cm3

Click to predict properties on the Chemicalize site


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