ChemSpider 2D Image | (3beta,8alpha,9beta,13alpha,16beta,23S,25R)-26-Acetamido-16-hydroxy-22-oxo-16,23-cyclocholesta-5,17-dien-3-yl acetate | C31H45NO5

(3β,8α,9β,13α,16β,23S,25R)-26-Acetamido-16-hydroxy-22-oxo-16,23-cyclocholesta-5,17-dien-3-yl acetate

  • Molecular FormulaC31H45NO5
  • Average mass511.693 Da
  • Monoisotopic mass511.329773 Da
  • ChemSpider ID10045821

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(3β,8α,9β,13α,16β,23S,25R)-26-Acetamido-16-hydroxy-22-oxo-16,23-cyclocholesta-5,17-dien-3-yl acetate [ACD/IUPAC Name]
(3β,8α,9β,13α,16β,23S,25R)-26-Acetamido-16-hydroxy-22-oxo-16,23-cyclocholesta-5,17-dien-3-yl-acetat [German] [ACD/IUPAC Name]
Acetamide, N-[(3β,8α,9β,13α,16β,23S,25R)-3-(acetyloxy)-16-hydroxy-22-oxo-16,23-cyclocholesta-5,17-dien-27-yl]- [ACD/Index Name]
Acétate de (3β,8α,9β,13α,16β,23S,25R)-26-acétamido-16-hydroxy-22-oxo-16,23-cyclocholesta-5,17-dién-3-yle [French] [ACD/IUPAC Name]

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

ZINC04014866 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 672.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.7 mmHg at 25°C
Enthalpy of Vaporization: 113.0±6.0 kJ/mol
Flash Point: 360.4±31.5 °C
Index of Refraction: 1.567
Molar Refractivity: 141.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 3.87
ACD/LogD (pH 5.5): 4.43
ACD/BCF (pH 5.5): 1375.20
ACD/KOC (pH 5.5): 6138.18
ACD/LogD (pH 7.4): 4.43
ACD/BCF (pH 7.4): 1375.20
ACD/KOC (pH 7.4): 6138.18
Polar Surface Area: 93 Å2
Polarizability: 56.2±0.5 10-24cm3
Surface Tension: 48.8±5.0 dyne/cm
Molar Volume: 433.7±5.0 cm3

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