ChemSpider 2D Image | (1'R,2R,4'S,8'R,20'R,21'R,24'S)-6-Ethyl-21',24'-dihydroxy-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]tetrae n]-2'-one | C32H46O7

(1'R,2R,4'S,8'R,20'R,21'R,24'S)-6-Ethyl-21',24'-dihydroxy-5,11',13',22'-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]tetrae n]-2'-one

  • Molecular FormulaC32H46O7
  • Average mass542.703 Da
  • Monoisotopic mass542.324341 Da
  • ChemSpider ID4941291

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 10 defined stereocentres

More details:

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

(1'R,2R,4'S,8'R,20'R,21'R,24'S)-6-Ethyl-21',24'-dihydroxy-5,11',13',22'-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]tetrae ;n]-2'-one [ACD/IUPAC Name]
(6R,25R)-5-O-Demethyl-28-deoxy-6,28-epoxy-25-ethylmilbemycin B
51596-11-3 [RN]
Milbemycin A4
Milbemycin B, 5-O-demethyl-28-deoxy-6,28-epoxy-25-ethyl-, (6R,25R)-

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

Density: 1.2±0.1 g/cm3
Boiling Point: 732.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.4 mmHg at 25°C
Enthalpy of Vaporization: 122.1±6.0 kJ/mol
Flash Point: 233.3±26.4 °C
Index of Refraction: 1.574
Molar Refractivity: 149.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 2
ACD/LogP: 6.38
ACD/LogD (pH 5.5): 5.74
ACD/BCF (pH 5.5): 13607.51
ACD/KOC (pH 5.5): 31662.63
ACD/LogD (pH 7.4): 5.74
ACD/BCF (pH 7.4): 13607.34
ACD/KOC (pH 7.4): 31662.24
Polar Surface Area: 94 Å2
Polarizability: 59.1±0.5 10-24cm3
Surface Tension: 50.1±5.0 dyne/cm
Molar Volume: 451.4±5.0 cm3

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