ChemSpider 2D Image | (1'R,2R,4'S,5S,6S,8'R,13'R,20'R,21'R,24'S)-6-[(2E)-2-Buten-2-yl]-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~]pen tacosa[10,14,16,22]tetraen]-2'-one | C34H48O7

(1'R,2R,4'S,5S,6S,8'R,13'R,20'R,21'R,24'S)-6-[(2E)-2-Buten-2-yl]-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]pen tacosa[10,14,16,22]tetraen]-2'-one

  • Molecular FormulaC34H48O7
  • Average mass568.741 Da
  • Monoisotopic mass568.340027 Da
  • ChemSpider ID4945386

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(1'R,2R,4'S,5S,6S,8'R,13'R,20'R,21'R,24'S)-6-[(2E)-2-Buten-2-yl]-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]pen tacosa[10,14,16,22]tetraen]-2'-one [ACD/IUPAC Name]
112125-00-5 [RN]
Milbemycin B, 5-O-demethyl-28-deoxy-6,28-epoxy-25-(1-methyl-1-propenyl)-, (6R,25S(E))-

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

VM 44857 [DBID]
VM-44857 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 744.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.6 mmHg at 25°C
Enthalpy of Vaporization: 123.9±6.0 kJ/mol
Flash Point: 233.4±26.4 °C
Index of Refraction: 1.577
Molar Refractivity: 157.9±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 2
ACD/LogP: 7.17
ACD/LogD (pH 5.5): 6.17
ACD/BCF (pH 5.5): 29012.81
ACD/KOC (pH 5.5): 54438.50
ACD/LogD (pH 7.4): 6.17
ACD/BCF (pH 7.4): 29012.46
ACD/KOC (pH 7.4): 54437.84
Polar Surface Area: 94 Å2
Polarizability: 62.6±0.5 10-24cm3
Surface Tension: 49.6±5.0 dyne/cm
Molar Volume: 476.7±5.0 cm3

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