ChemSpider 2D Image | (1'R,2R,4'S,5S,6R,8'R,10'Z,12'S,13'S,14'Z,20'R,21'R,24'S)-6-[(2S)-2-Butanyl]-12',21',24'-trihydroxy-5,11',13',22'-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 | C34H50O8

(1'R,2R,4'S,5S,6R,8'R,10'Z,12'S,13'S,14'Z,20'R,21'R,24'S)-6-[(2S)-2-Butanyl]-12',21',24'-trihydroxy-5,11',13',22'-tetramethyl-3,4,5,6-tetrahydro-2'H-spiro[pyran-2,6'-[3,7,19]trioxatetracyclo[15.6.1.1 4,8.020,24]pentacosa[10,14,16,22]tetraen]-2'-one

  • Molecular FormulaC34H50O8
  • Average mass586.756 Da
  • Monoisotopic mass586.350586 Da
  • ChemSpider ID81132984

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 12 of 12 defined stereocentres

More details:

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

(1'R,2R,4'S,5S,6R,8'R,10'Z,12'S,13'S,14'Z,20'R,21'R,24'S)-6-[(2S)-2-Butanyl]-12',21',24'-trihydroxy-5,11',13',22'-tetramethyl-3,4,5,6-tetrahydro-2'H-spiro[pyran-2,6'-[3,7,19]trioxatetracyclo[15.6.1.1 4,8.020,24]pentacosa[10,14,16,22]tetraen]-2'-one [ACD/IUPAC Name]
73162-95-5 [RN]
missing

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

Density: 1.2±0.1 g/cm3
Boiling Point: 776.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.0 mmHg at 25°C
Enthalpy of Vaporization: 128.8±6.0 kJ/mol
Flash Point: 243.1±26.4 °C
Index of Refraction: 1.577
Molar Refractivity: 159.7±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 2
ACD/LogP: 5.43
ACD/LogD (pH 5.5): 5.36
ACD/BCF (pH 5.5): 7007.08
ACD/KOC (pH 5.5): 19689.13
ACD/LogD (pH 7.4): 5.36
ACD/BCF (pH 7.4): 7006.99
ACD/KOC (pH 7.4): 19688.88
Polar Surface Area: 115 Å2
Polarizability: 63.3±0.5 10-24cm3
Surface Tension: 51.9±5.0 dyne/cm
Molar Volume: 481.9±5.0 cm3

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