ChemSpider 2D Image | (17S,22E)-23-Hydroxy-17-(4-hydroxybenzyl)-18-oxo-1,6,10,22-tetraazatricyclo[9.7.6.1~12,16~]pentacosa-12(25),13,15,22-tetraen-15-yl acetate | C30H40N4O5

(17S,22E)-23-Hydroxy-17-(4-hydroxybenzyl)-18-oxo-1,6,10,22-tetraazatricyclo[9.7.6.112,16]pentacosa-12(25),13,15,22-tetraen-15-yl acetate

  • Molecular FormulaC30H40N4O5
  • Average mass536.662 Da
  • Monoisotopic mass536.299866 Da
  • ChemSpider ID58816664
  • defined stereocentres - 1 of 2 defined stereocentres


More details:






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

(17S,22E)-23-Hydroxy-17-(4-hydroxybenzyl)-18-oxo-1,6,10,22-tetraazatricyclo[9.7.6.112,16]pentacosa-12(25),13,15,22-tetraen-15-yl acetate [ACD/IUPAC Name]
(17S,22E)-23-Hydroxy-17-(4-hydroxybenzyl)-18-oxo-1,6,10,22-tetraazatricyclo[9.7.6.112,16]pentacosa-12(25),13,15,22-tetraen-15-yl-acetat [German] [ACD/IUPAC Name]
1,6,10,22-Tetraazatricyclo[9.7.6.112,16]pentacosa-12,14,16(25),22-tetraen-18-one, 15-(acetyloxy)-23-hydroxy-17-[(4-hydroxyphenyl)methyl]-, (17S,22E)- [ACD/Index Name]
Acétate de (17S,22E)-23-hydroxy-17-(4-hydroxybenzyl)-18-oxo-1,6,10,22-tétraazatricyclo[9.7.6.112,16]pentacosa-12(25),13,15,22-tétraén-15-yle [French] [ACD/IUPAC Name]
133084-04-5 [RN]
Schweinine

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

Density: 1.3±0.1 g/cm3
Boiling Point: 758.0±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 115.9±3.0 kJ/mol
Flash Point: 412.3±35.7 °C
Index of Refraction: 1.624
Molar Refractivity: 148.3±0.5 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 1.07
ACD/LogD (pH 5.5): -2.37
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.82
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 123 Å2
Polarizability: 58.8±0.5 10-24cm3
Surface Tension: 50.6±7.0 dyne/cm
Molar Volume: 420.4±7.0 cm3

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