ChemSpider 2D Image | (2S,3R,4'S,5S,6S,8'R,10'E,13'R,14'E,16'E,20'R,21'R,24'S)-6-[(2E)-2-Buten-2-yl]-3,24'-dihydroxy-21'-methoxy-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 | C35H50O8

(2S,3R,4'S,5S,6S,8'R,10'E,13'R,14'E,16'E,20'R,21'R,24'S)-6-[(2E)-2-Buten-2-yl]-3,24'-dihydroxy-21'-methoxy-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]tetraen]-2'-one

  • Molecular FormulaC35H50O8
  • Average mass598.767 Da
  • Monoisotopic mass598.350586 Da
  • ChemSpider ID4945389

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 11 defined stereocentres

More details:

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

(2S,3R,4'S,5S,6S,8'R,10'E,13'R,14'E,16'E,20'R,21'R,24'S)-6-[(2E)-2-Buten-2-yl]-3,24'-dihydroxy-21'-methoxy-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]tetraen]-2'-one [ACD/IUPAC Name]
115008-94-1 [RN]
Milbemycin B, 28-deoxy-6,28-epoxy-22-hydroxy-25-(1-methyl-1-propenyl)-, (6R,22R,25S(E))-

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

VM 44864 [DBID]
VM-44864 [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: 761.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.8 mmHg at 25°C
Enthalpy of Vaporization: 126.5±6.0 kJ/mol
Flash Point: 236.2±26.4 °C
Index of Refraction: 1.572
Molar Refractivity: 164.2±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 2
ACD/LogP: 7.13
ACD/LogD (pH 5.5): 6.20
ACD/BCF (pH 5.5): 30541.11
ACD/KOC (pH 5.5): 56476.13
ACD/LogD (pH 7.4): 6.20
ACD/BCF (pH 7.4): 30540.77
ACD/KOC (pH 7.4): 56475.51
Polar Surface Area: 104 Å2
Polarizability: 65.1±0.5 10-24cm3
Surface Tension: 49.3±5.0 dyne/cm
Molar Volume: 499.2±5.0 cm3

Click to predict properties on the Chemicalize site


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