ChemSpider 2D Image | (1'R,2R,4S,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-4,12',24'-Trihydroxy-6-isopropyl-21'-methoxy-5,11',13',22'-tetramethyl-3,4,5,6-tetrahydro-2'H-spiro[pyran-2,6'-[3,7,19]trioxatetracycl o[15.6.1.1~4,8~.0~20,24~]pentacosa[10,14,16,22]tetraen]-2'-one | C34H50O9

(1'R,2R,4S,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-4,12',24'-Trihydroxy-6-isopropyl-21'-methoxy-5,11',13',22'-tetramethyl-3,4,5,6-tetrahydro-2'H-spiro[pyran-2,6'-[3,7,19]trioxatetracycl o[15.6.1.14,8.020,24]pentacosa[10,14,16,22]tetraen]-2'-one

  • Molecular FormulaC34H50O9
  • Average mass602.755 Da
  • Monoisotopic mass602.345459 Da
  • ChemSpider ID10128266

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 12 of 12 defined stereocentres

More details:

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

(1'R,2R,4S,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-4,12',24'-Trihydroxy-6-isopropyl-21'-methoxy-5,11',13',22'-tetramethyl-3,4,5,6-tetrahydro-2'H-spiro[pyran-2,6'-[3,7,19]trioxatetracycl ;o[15.6.1.14,8.020,24]pentacosa[10,14,16,22]tetraen]-2'-one [ACD/IUPAC Name]
Avermectin A2b aglycone

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

C11956 [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: 782.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.1 mmHg at 25°C
Enthalpy of Vaporization: 129.8±6.0 kJ/mol
Flash Point: 244.4±26.4 °C
Index of Refraction: 1.575
Molar Refractivity: 161.4±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 4.45
ACD/LogD (pH 5.5): 4.70
ACD/BCF (pH 5.5): 2183.03
ACD/KOC (pH 5.5): 8544.69
ACD/LogD (pH 7.4): 4.70
ACD/BCF (pH 7.4): 2183.01
ACD/KOC (pH 7.4): 8544.58
Polar Surface Area: 124 Å2
Polarizability: 64.0±0.5 10-24cm3
Surface Tension: 52.1±5.0 dyne/cm
Molar Volume: 488.4±5.0 cm3

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