ChemSpider 2D Image | (1S,2S,3R,5Z,7E)-2-[2-(1H-Tetrazol-1-yl)ethyl]-9,10-secocholesta-5,7,10-triene-1,3,25-triol | C30H48N4O3

(1S,2S,3R,5Z,7E)-2-[2-(1H-Tetrazol-1-yl)ethyl]-9,10-secocholesta-5,7,10-triene-1,3,25-triol

  • Molecular FormulaC30H48N4O3
  • Average mass512.727 Da
  • Monoisotopic mass512.372620 Da
  • ChemSpider ID30823661
  • 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

(1r,2s,3s,5z)-5-[(2e)-2-[(1r,3as,7ar)-7a-Methyl-1-[(2r)-6-Methyl-6-Oxidanyl-Heptan-2-Yl]-2,3,3a,5,6,7-Hexahydro-1h-Inden-4-Ylidene]ethylidene]-4-Methylidene-2-[2-(1,2,3,4-Tetrazol-1-Yl)ethyl]cyclohexane-1,3-Diol
(1S,2S,3R,5Z,7E)-2-[2-(1H-Tetrazol-1-yl)ethyl]-9,10-secocholesta-5,7,10-trien-1,3,25-triol [German] [ACD/IUPAC Name]
(1S,2S,3R,5Z,7E)-2-[2-(1H-Tetrazol-1-yl)ethyl]-9,10-secocholesta-5,7,10-triene-1,3,25-triol [ACD/IUPAC Name]
(1S,2S,3R,5Z,7E)-2-[2-(1H-Tétrazol-1-yl)éthyl]-9,10-sécocholesta-5,7,10-triène-1,3,25-triol [French] [ACD/IUPAC Name]
1,3-Cyclohexanediol, 4-methylene-5-[(2E)-2-[(1R,3aS,7aR)-octahydro-1-[(1R)-5-hydroxy-1,5-dimethylhexyl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-2-[2-(1H-tetrazol-1-yl)ethyl]-, (1R,2S,3S,5Z)- [ACD/Index Name]
TFY

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

Density: 1.2±0.1 g/cm3
Boiling Point: 678.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.5±3.0 kJ/mol
Flash Point: 363.9±34.3 °C
Index of Refraction: 1.607
Molar Refractivity: 146.4±0.5 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 5.64
ACD/LogD (pH 5.5): 5.07
ACD/BCF (pH 5.5): 4235.55
ACD/KOC (pH 5.5): 13731.82
ACD/LogD (pH 7.4): 5.07
ACD/BCF (pH 7.4): 4235.79
ACD/KOC (pH 7.4): 13732.61
Polar Surface Area: 104 Å2
Polarizability: 58.0±0.5 10-24cm3
Surface Tension: 44.7±7.0 dyne/cm
Molar Volume: 424.0±7.0 cm3

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