ChemSpider 2D Image | (2R,4'S,5S,6R,8'R,10'E,13'S,14'E,16'E,20'R,21'R,24'S)-6-Ethyl-12',21',24'-trihydroxy-11'-(hydroxymethyl)-5,13',22'-trimethyl-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 | C32H46O9

(2R,4'S,5S,6R,8'R,10'E,13'S,14'E,16'E,20'R,21'R,24'S)-6-Ethyl-12',21',24'-trihydroxy-11'-(hydroxymethyl)-5,13',22'-trimethyl-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 FormulaC32H46O9
  • Average mass574.702 Da
  • Monoisotopic mass574.314209 Da
  • ChemSpider ID4945438

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 11 defined stereocentres

More details:

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

(2R,4'S,5S,6R,8'R,10'E,13'S,14'E,16'E,20'R,21'R,24'S)-6-Ethyl-12',21',24'-trihydroxy-11'-(hydroxymethyl)-5,13',22'-trimethyl-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]
13,29-Dihydroxymilbemycin A4
134053-89-7 [RN]
Milbemycin B, 5-O-demethyl-28-deoxy-6,28-epoxy-25-ethyl-13,30-duhydroxy-, (6R,13R,25R)-
Milbemycin B,5-O-demethyl-28-deoxy-6,28-epoxy-25-ethyl-13,30-dihydroxy-, (6R,13R,25R)- (9CI)

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

Density: 1.3±0.1 g/cm3
Boiling Point: 807.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.5 mmHg at 25°C
Enthalpy of Vaporization: 133.6±6.0 kJ/mol
Flash Point: 257.9±27.8 °C
Index of Refraction: 1.597
Molar Refractivity: 152.0±0.4 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 3.76
ACD/LogD (pH 5.5): 3.91
ACD/BCF (pH 5.5): 551.34
ACD/KOC (pH 5.5): 3190.90
ACD/LogD (pH 7.4): 3.91
ACD/BCF (pH 7.4): 551.34
ACD/KOC (pH 7.4): 3190.86
Polar Surface Area: 135 Å2
Polarizability: 60.3±0.5 10-24cm3
Surface Tension: 58.1±5.0 dyne/cm
Molar Volume: 446.4±5.0 cm3

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