ChemSpider 2D Image | 3-[(1S,3R,5Z,7E)-1,3,25-Trihydroxy-9,10-secocholesta-5,7,9,10-tetraen-11-yl]-2-propyn-1-yl acetate | C32H46O5

3-[(1S,3R,5Z,7E)-1,3,25-Trihydroxy-9,10-secocholesta-5,7,9,10-tetraen-11-yl]-2-propyn-1-yl acetate

  • Molecular FormulaC32H46O5
  • Average mass510.705 Da
  • Monoisotopic mass510.334534 Da
  • ChemSpider ID7826554

  • 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

1,3-Cyclohexanediol, 5-[(2E)-2-[(1R,3aR,7aR)-6-[3-(acetyloxy)-1-propyn-1-yl]-1,2,3,3a,7,7a-hexahydro-1-[(1R)-5-hydroxy-1,5-dimethylhexyl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylene-, (1R,3S, 5Z)- [ACD/Index Name]
3-[(1S,3R,5Z,7E)-1,3,25-Trihydroxy-9,10-secocholesta-5,7,9,10-tetraen-11-yl]-2-propin-1-yl-acetat [German] [ACD/IUPAC Name]
3-[(1S,3R,5Z,7E)-1,3,25-Trihydroxy-9,10-secocholesta-5,7,9,10-tetraen-11-yl]-2-propyn-1-yl acetate [ACD/IUPAC Name]
Acétate de 3-[(1S,3R,5Z,7E)-1,3,25-trihydroxy-9,10-sécocholesta-5,7,9,10-tétraén-11-yl]-2-propyn-1-yle [French] [ACD/IUPAC Name]
(5Z,7E)-(1S,3R)-11-(3-acetoxy-1-propynyl)-9,10-seco-5,7,9(11),10(19)-cholestatetraene-1,3,25-triol
11-(3-acetoxy-1-propynyl)-1α,25-dihydroxy-9,11-didehydrovitamin D3 / 11-(3-acetoxy-1-propynyl)-1α,25-dihydroxy-9,11-didehydrocholecalciferol

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

LMST03020511 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 660.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.5 mmHg at 25°C
Enthalpy of Vaporization: 111.3±6.0 kJ/mol
Flash Point: 206.3±25.0 °C
Index of Refraction: 1.565
Molar Refractivity: 147.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 6.48
ACD/LogD (pH 5.5): 5.63
ACD/BCF (pH 5.5): 11277.52
ACD/KOC (pH 5.5): 27679.83
ACD/LogD (pH 7.4): 5.63
ACD/BCF (pH 7.4): 11277.52
ACD/KOC (pH 7.4): 27679.83
Polar Surface Area: 87 Å2
Polarizability: 58.3±0.5 10-24cm3
Surface Tension: 49.3±5.0 dyne/cm
Molar Volume: 451.6±5.0 cm3

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