ChemSpider 2D Image | (4S)-4-Hydroxy-1-[({[(9beta,10alpha,11beta,14beta,17alpha)-11,17,21-trihydroxy-20-oxopregna-2,4-dien-3-yl]amino}oxy)acetyl]-D-proline | C28H40N2O9

(4S)-4-Hydroxy-1-[({[(9β,10α,11β,14β,17α)-11,17,21-trihydroxy-20-oxopregna-2,4-dien-3-yl]amino}oxy)acetyl]-D-proline

  • Molecular FormulaC28H40N2O9
  • Average mass548.625 Da
  • Monoisotopic mass548.273376 Da
  • ChemSpider ID1386774

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(4S)-4-Hydroxy-1-[({[(9β,10α,11β,14β,17α)-11,17,21-trihydroxy-20-oxopregna-2,4-dien-3-yl]amino}oxy)acetyl]-D-prolin [German] [ACD/IUPAC Name]
(4S)-4-Hydroxy-1-[({[(9β,10α,11β,14β,17α)-11,17,21-trihydroxy-20-oxopregna-2,4-dien-3-yl]amino}oxy)acetyl]-D-proline [ACD/IUPAC Name]
(4S)-4-Hydroxy-1-[2-({[(9β,10α,11β,14β,17α)-11,17,21-trihydroxy-20-oxoprégna-2,4-dién-3-yl]amino}oxy)acétyl]-D-proline [French] [ACD/IUPAC Name]
D-Proline, 4-hydroxy-1-[2-[[[(9β,10α,11β,14β,17α)-11,17,21-trihydroxy-20-oxopregna-2,4-dien-3-yl]amino]oxy]acetyl]-, (4S)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 802.6±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.4 mmHg at 25°C
Enthalpy of Vaporization: 132.9±6.0 kJ/mol
Flash Point: 439.2±37.1 °C
Index of Refraction: 1.645
Molar Refractivity: 138.0±0.4 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: 0.95
ACD/LogD (pH 5.5): -1.60
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.91
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 177 Å2
Polarizability: 54.7±0.5 10-24cm3
Surface Tension: 76.0±5.0 dyne/cm
Molar Volume: 380.8±5.0 cm3

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