ChemSpider 2D Image | Pregn-4-ene-3,20-dione, 18,21-bis(acetyloxy)-11,18-epoxy-, 3-(O-(carboxymethyl)oxime), (11beta)- | C27H35NO9

Pregn-4-ene-3,20-dione, 18,21-bis(acetyloxy)-11,18-epoxy-, 3-(O-(carboxymethyl)oxime), (11β)-

  • Molecular FormulaC27H35NO9
  • Average mass517.568 Da
  • Monoisotopic mass517.231201 Da
  • ChemSpider ID20158170
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 8 defined stereocentres


More details:






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

({(Z)-[(3Z,11β,18R)-18,21-Diacetoxy-20-oxo-11,18-epoxypregn-4-en-3-yliden]amino}oxy)essigsäure [German] [ACD/IUPAC Name]
({(Z)-[(3Z,11β,18R)-18,21-Diacetoxy-20-oxo-11,18-epoxypregn-4-en-3-ylidene]amino}oxy)acetic acid [ACD/IUPAC Name]
Acetic acid, 2-[[[(3Z,11β,18R)-18,21-bis(acetyloxy)-11,18-epoxy-20-oxopregn-4-en-3-ylidene]amino]oxy]- [ACD/Index Name]
Acide ({(Z)-[(3Z,11β,18R)-18,21-diacétoxy-20-oxo-11,18-époxyprégn-4-én-3-ylidène]amino}oxy)acétique [French] [ACD/IUPAC Name]
Pregn-4-ene-3,20-dione, 18,21-bis(acetyloxy)-11,18-epoxy-, 3-(O-(carboxymethyl)oxime), (11β)-

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

Density: 1.5±0.1 g/cm3
Boiling Point: 668.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.4 mmHg at 25°C
Enthalpy of Vaporization: 107.1±6.0 kJ/mol
Flash Point: 358.1±34.3 °C
Index of Refraction: 1.651
Molar Refractivity: 127.6±0.5 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 3.05
ACD/LogD (pH 5.5): 0.38
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.25
ACD/LogD (pH 7.4): -0.90
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 138 Å2
Polarizability: 50.6±0.5 10-24cm3
Surface Tension: 55.9±7.0 dyne/cm
Molar Volume: 349.3±7.0 cm3

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