ChemSpider 2D Image | (2S,3R,4'S,5R,6R,8'R,10'E,13'R,14'E,16'E,20'R,21'R,24'S)-3,24'-Dihydroxy-21'-methoxy-5,6,11',13',22'-pentamethyl-2'-oxo-3,4,5,6-tetrahydrospiro[pyran-2,6'-[3,7,19]trioxatetracyclo[15.6.1.1~4,8~.0~20,2 4~]pentacosa[10,14,16,22]tetraen]-4-yl 2-methylhexanoate | C39H58O10

(2S,3R,4'S,5R,6R,8'R,10'E,13'R,14'E,16'E,20'R,21'R,24'S)-3,24'-Dihydroxy-21'-methoxy-5,6,11',13',22'-pentamethyl-2'-oxo-3,4,5,6-tetrahydrospiro[pyran-2,6'-[3,7,19]trioxatetracyclo[15.6.1.14,8.020,2 4]pentacosa[10,14,16,22]tetraen]-4-yl 2-methylhexanoate

  • Molecular FormulaC39H58O10
  • Average mass686.872 Da
  • Monoisotopic mass686.403015 Da
  • ChemSpider ID4946569

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 13 defined stereocentres

More details:

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

(2S,3R,4'S,5R,6R,8'R,10'E,13'R,14'E,16'E,20'R,21'R,24'S)-3,24'-Dihydroxy-21'-methoxy-5,6,11',13',22'-pentamethyl-2'-oxo-3,4,5,6-tetrahydrospiro[pyran-2,6'-[3,7,19]trioxatetracyclo[15.6.1.14,8.020,2 4]pentacosa[10,14,16,22]tetraen]-4-yl 2-methylhexanoate [ACD/IUPAC Name]
56265-07-7 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 803.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.5 mmHg at 25°C
Enthalpy of Vaporization: 133.0±6.0 kJ/mol
Flash Point: 240.0±27.8 °C
Index of Refraction: 1.557
Molar Refractivity: 184.9±0.4 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: 8.15
ACD/LogD (pH 5.5): 7.01
ACD/BCF (pH 5.5): 125405.39
ACD/KOC (pH 5.5): 155221.83
ACD/LogD (pH 7.4): 7.01
ACD/BCF (pH 7.4): 125404.01
ACD/KOC (pH 7.4): 155220.13
Polar Surface Area: 130 Å2
Polarizability: 73.3±0.5 10-24cm3
Surface Tension: 49.3±5.0 dyne/cm
Molar Volume: 574.0±5.0 cm3

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