ChemSpider 2D Image | Milbemycin A3 | C31H44O7

Milbemycin A3

  • Molecular FormulaC31H44O7
  • Average mass528.677 Da
  • Monoisotopic mass528.308716 Da
  • ChemSpider ID8004083
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 10 defined stereocentres


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Featured data source



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

(1'R,2R,4'S,5S,6R,8'R,10'E,13'R,14'E,16'E,20'R,21'R,24'S)-21',24'-Dihydroxy-5,6,11',13',22'-pentamethyl-3,4,5,6-tetrahydro-2'H-spiro[pyran-2,6'-[3,7,19]trioxatetracyclo[15.6.1.14,8.020,24]pentacos a[10,14,16,22]tetraen]-2'-one [ACD/IUPAC Name]
(1'R,2R,4'S,5S,6R,8'R,10'E,13'R,14'E,16'E,20'R,21'R,24'S)-21',24'-Dihydroxy-5,6,11',13',22'-pentamethyl-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'-on
(1'R,2R,4'S,5S,6R,8'R,10'E,13'R,14'E,16'E,20'R,21'R,24'S)-21',24'-Dihydroxy-5,6,11',13',22'-pentamethyl-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
(1'R,2R,4'S,5S,6R,8'R,10'E,13'R,14'E,16'E,20'R,21'R,24'S)-21',24'-Dihydroxy-5,6,11',13',22'-pentaméthyl-3,4,5,6-tétrahydro-2'H-spiro[pyran-2,6'-[3,7,19]trioxatétracyclo[15.6.1.14,8.020,24]pentacosa[10,14,16,22]tétraén]-2'-one
(2aE,4E,5'S,6R,6'R,8E,11R,13R,15S,17aR,20R,20aR,20bS)-20,20b-dihydroxy-5',6,6',8,19-pentamethyl-3',4',5',6,6',7,10,11,14,15,17a,20,20a,20b-tetradecahydro-2H,17H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacyclooctadecine-13,2'-pyran]-17-one
(6R,25R)-5-O-Demethyl-28-deoxy-6,28-epoxy-25-methylmilbemycin
51596-10-2 [RN]
Antibiotic B-41A3
Milbemycin A3
(2aE,4E,5'S,6R,6'R,8E,11R,13R,15S,17aR,20R,20aR,20bS)-20,20b-dihydroxy-5',6,6',8,19-pentamethyl-3',4',5',6,6',7,10,11,14,15,17a,20,20a,20b-tetradecahydro-2H,17H-spiro[11,15-methanofuro[4,3,2-pq][2,6]b
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C76Y8Z9GEX [DBID]
UNII:C76Y8Z9GEX [DBID]
UNII-C76Y8Z9GEX [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 725.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.3 mmHg at 25°C
Enthalpy of Vaporization: 121.0±6.0 kJ/mol
Flash Point: 233.2±26.4 °C
Index of Refraction: 1.577
Molar Refractivity: 144.3±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 2
ACD/LogP: 5.85
ACD/LogD (pH 5.5): 5.39
ACD/BCF (pH 5.5): 7306.84
ACD/KOC (pH 5.5): 20288.44
ACD/LogD (pH 7.4): 5.39
ACD/BCF (pH 7.4): 7306.75
ACD/KOC (pH 7.4): 20288.19
Polar Surface Area: 94 Å2
Polarizability: 57.2±0.5 10-24cm3
Surface Tension: 50.5±5.0 dyne/cm
Molar Volume: 435.3±5.0 cm3

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