ChemSpider 2D Image | (2R,4'S,5S,6S,8'R,10'E,13'S,14'E,16'E,20'R,21'R,24'S)-6-[(2E)-2-Buten-2-yl]-21',24'-dihydroxy-5,11',13',22'-tetramethyl-2'-oxo-3,4,5,6-tetrahydrospiro[pyran-2,6'-[3,7,19]trioxatetracyclo[15.6.1.1~4,8~ .0~20,24~]pentacosa[10,14,16,22]tetraen]-12'-yl 2-methylpropanoate | C38H54O9

(2R,4'S,5S,6S,8'R,10'E,13'S,14'E,16'E,20'R,21'R,24'S)-6-[(2E)-2-Buten-2-yl]-21',24'-dihydroxy-5,11',13',22'-tetramethyl-2'-oxo-3,4,5,6-tetrahydrospiro[pyran-2,6'-[3,7,19]trioxatetracyclo[15.6.1.14,8 .020,24]pentacosa[10,14,16,22]tetraen]-12'-yl 2-methylpropanoate

  • Molecular FormulaC38H54O9
  • Average mass654.830 Da
  • Monoisotopic mass654.376770 Da
  • ChemSpider ID4945421

  • 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,6S,8'R,10'E,13'S,14'E,16'E,20'R,21'R,24'S)-6-[(2E)-2-Buten-2-yl]-21',24'-dihydroxy-5,11',13',22'-tetramethyl-2'-oxo-3,4,5,6-tetrahydrospiro[pyran-2,6'-[3,7,19]trioxatetracyclo[15.6.1.14,8 .020,24]pentacosa[10,14,16,22]tetraen]-12'-yl 2-methylpropanoate [ACD/IUPAC Name]
127346-86-5 [RN]
Milbemycin B, 5-O-demethyl-28-deoxy-6,28-epoxy-13-(2-methyl-1-oxopropoxy)-25-(1-methyl-1-propenyl)-, (6R,13R,25S)-

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

UK 80695 [DBID]
UK-80695 [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: 787.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.2 mmHg at 25°C
Enthalpy of Vaporization: 130.6±6.0 kJ/mol
Flash Point: 238.4±26.4 °C
Index of Refraction: 1.568
Molar Refractivity: 178.2±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 7.10
ACD/LogD (pH 5.5): 6.32
ACD/BCF (pH 5.5): 37360.73
ACD/KOC (pH 5.5): 65240.68
ACD/LogD (pH 7.4): 6.32
ACD/BCF (pH 7.4): 37360.20
ACD/KOC (pH 7.4): 65239.75
Polar Surface Area: 121 Å2
Polarizability: 70.7±0.5 10-24cm3
Surface Tension: 49.7±5.0 dyne/cm
Molar Volume: 544.6±5.0 cm3

Click to predict properties on the Chemicalize site


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