ChemSpider 2D Image | (5S,6R,13'R,21'R,24'S)-21',24'-Dihydroxy-22'-[(4-methoxyphenoxy)methyl]-5,6,11',13'-tetramethyl-3,4,5,6-tetrahydro-2'H-spiro[pyran-2,6'-[3,7,19]trioxatetracyclo[15.6.1.1~4,8~.0~20,24~]pentacosa[10,14, 16,22]tetraen]-2'-one | C38H50O9

(5S,6R,13'R,21'R,24'S)-21',24'-Dihydroxy-22'-[(4-methoxyphenoxy)methyl]-5,6,11',13'-tetramethyl-3,4,5,6-tetrahydro-2'H-spiro[pyran-2,6'-[3,7,19]trioxatetracyclo[15.6.1.14,8.020,24]pentacosa[10,14, 16,22]tetraen]-2'-one

  • Molecular FormulaC38H50O9
  • Average mass650.798 Da
  • Monoisotopic mass650.345459 Da
  • ChemSpider ID7985480

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 10 defined stereocentres

More details:

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

(5S,6R,13'R,21'R,24'S)-21',24'-Dihydroxy-22'-[(4-methoxyphenoxy)methyl]-5,6,11',13'-tetramethyl-3,4,5,6-tetrahydro-2'H-spiro[pyran-2,6'-[3,7,19]trioxatetracyclo[15.6.1.14,8.020,24]pentacosa[10,14,
 16,22]tetraen]-2'-one [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 827.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 126.1±3.0 kJ/mol
Flash Point: 255.0±27.8 °C
Index of Refraction: 1.596
Molar Refractivity: 177.1±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 7.24
ACD/LogD (pH 5.5): 6.46
ACD/BCF (pH 5.5): 48143.70
ACD/KOC (pH 5.5): 78224.70
ACD/LogD (pH 7.4): 6.46
ACD/BCF (pH 7.4): 48142.70
ACD/KOC (pH 7.4): 78223.07
Polar Surface Area: 113 Å2
Polarizability: 70.2±0.5 10-24cm3
Surface Tension: 54.3±5.0 dyne/cm
Molar Volume: 520.8±5.0 cm3

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