ChemSpider 2D Image | (4S,5S,6S,8'R,10'E,13'R,14'E,16'E,20'R,21'R,24'S)-6-[(2E)-2-Buten-2-yl]-4,21',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 | C34H48O8

(4S,5S,6S,8'R,10'E,13'R,14'E,16'E,20'R,21'R,24'S)-6-[(2E)-2-Buten-2-yl]-4,21',24'-trihydroxy-5,11',13',22'-tetramethyl-3,4,5,6-tetrahydro-2'H-spiro[pyran-2,6'-[3,7,19]trioxatetracyclo[15.6.1.14,8.0 20,24]pentacosa[10,14,16,22]tetraen]-2'-one

  • Molecular FormulaC34H48O8
  • Average mass584.740 Da
  • Monoisotopic mass584.334900 Da
  • ChemSpider ID4943355

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 11 defined stereocentres

More details:

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

(4S,5S,6S,8'R,10'E,13'R,14'E,16'E,20'R,21'R,24'S)-6-[(2E)-2-Buten-2-yl]-4,21',24'-trihydroxy-5,11',13',22'-tetramethyl-3,4,5,6-tetrahydro-2'H-spiro[pyran-2,6'-[3,7,19]trioxatetracyclo[15.6.1.14,8.0 20,24]pentacosa[10,14,16,22]tetraen]-2'-one [ACD/IUPAC Name]
102042-08-0 [RN]
LL-F 28249β
LL-F28249 β
Milbemycin B, 5-O-demethyl-28-deoxy-6,28-epoxy-23-hydroxy-25-(1-methyl-1-propenyl)-, (6S,23S,25S(E))-

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

Density: 1.2±0.1 g/cm3
Boiling Point: 780.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.1 mmHg at 25°C
Enthalpy of Vaporization: 129.4±6.0 kJ/mol
Flash Point: 245.2±26.4 °C
Index of Refraction: 1.587
Molar Refractivity: 159.4±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 2
ACD/LogP: 6.21
ACD/LogD (pH 5.5): 5.51
ACD/BCF (pH 5.5): 8991.71
ACD/KOC (pH 5.5): 23536.96
ACD/LogD (pH 7.4): 5.51
ACD/BCF (pH 7.4): 8991.59
ACD/KOC (pH 7.4): 23536.68
Polar Surface Area: 115 Å2
Polarizability: 63.2±0.5 10-24cm3
Surface Tension: 52.9±5.0 dyne/cm
Molar Volume: 474.5±5.0 cm3

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