ChemSpider 2D Image | (2S,3R,4'S,5S,6S,8'R,10'Z,13'S,14'Z,16'Z,20'R,21'R,24'S)-6-[(2E)-2-Buten-2-yl]-3,24'-dihydroxy-21'-methoxy-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 | C39H56O10

(2S,3R,4'S,5S,6S,8'R,10'Z,13'S,14'Z,16'Z,20'R,21'R,24'S)-6-[(2E)-2-Buten-2-yl]-3,24'-dihydroxy-21'-methoxy-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 FormulaC39H56O10
  • Average mass684.856 Da
  • Monoisotopic mass684.387329 Da
  • ChemSpider ID57487440

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 12 defined stereocentres

More details:

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

(2S,3R,4'S,5S,6S,8'R,10'Z,13'S,14'Z,16'Z,20'R,21'R,24'S)-6-[(2E)-2-Buten-2-yl]-3,24'-dihydroxy-21'-methoxy-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]
(6R,13R,22R,25S)-28-DEOXY-6,28-EPOXY-22-HYDROXY-13-(2-METHYL-1-OXOPROPOXY)-25-(1-METHYL-1- ALLYL)MILBEMYCIN B

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

Density: 1.2±0.1 g/cm3
Boiling Point: 804.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.5 mmHg at 25°C
Enthalpy of Vaporization: 133.2±6.0 kJ/mol
Flash Point: 241.1±27.8 °C
Index of Refraction: 1.564
Molar Refractivity: 184.6±0.4 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 3
ACD/LogP: 7.05
ACD/LogD (pH 5.5): 6.19
ACD/BCF (pH 5.5): 29656.49
ACD/KOC (pH 5.5): 55300.34
ACD/LogD (pH 7.4): 6.19
ACD/BCF (pH 7.4): 29656.14
ACD/KOC (pH 7.4): 55299.67
Polar Surface Area: 130 Å2
Polarizability: 73.2±0.5 10-24cm3
Surface Tension: 49.6±5.0 dyne/cm
Molar Volume: 567.2±5.0 cm3

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