ChemSpider 2D Image | 5-{[(4a'S,5'S,10b'S)-5'-Methyl-5'-(4-methyl-3-penten-1-yl)-1-{[(2-methyl-2-propanyl)oxy]carbonyl}-4a',10b'-dihydro-4'H,5'H-spiro[piperidine-4,3'-pyrano[3,2-c]chromen]-8'-yl]oxy}pentanoic acid | C33H49NO7

5-{[(4a'S,5'S,10b'S)-5'-Methyl-5'-(4-methyl-3-penten-1-yl)-1-{[(2-methyl-2-propanyl)oxy]carbonyl}-4a',10b'-dihydro-4'H,5'H-spiro[piperidine-4,3'-pyrano[3,2-c]chromen]-8'-yl]oxy}pentanoic acid

  • Molecular FormulaC33H49NO7
  • Average mass571.745 Da
  • Monoisotopic mass571.350891 Da
  • ChemSpider ID60574856

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

5-{[(4a'S,5'S,10b'S)-5'-Methyl-5'-(4-methyl-3-penten-1-yl)-1-{[(2-methyl-2-propanyl)oxy]carbonyl}-4a',10b'-dihydro-4'H,5'H-spiro[piperidine-4,3'-pyrano[3,2-c]chromen]-8'-yl]oxy}pentanoic acid [ACD/IUPAC Name]
Spiro[piperidine-4,3'(4'H)-[2H,5H]pyrano[3,2-c][1]benzopyran]-1-carboxylic acid, 8'-(4-carboxybutoxy)-4'a,10'b-dihydro-5'-methyl-5'-(4-methyl-3-penten-1-yl)-, 1-(1,1-dimethylethyl) ester, (4a'S,5'S,10 b'S)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 682.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 105.2±3.0 kJ/mol
Flash Point: 366.6±31.5 °C
Index of Refraction: 1.559
Molar Refractivity: 157.9±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 7.39
ACD/LogD (pH 5.5): 6.54
ACD/BCF (pH 5.5): 33712.28
ACD/KOC (pH 5.5): 33957.13
ACD/LogD (pH 7.4): 4.74
ACD/BCF (pH 7.4): 532.32
ACD/KOC (pH 7.4): 536.18
Polar Surface Area: 95 Å2
Polarizability: 62.6±0.5 10-24cm3
Surface Tension: 49.6±5.0 dyne/cm
Molar Volume: 488.8±5.0 cm3

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