ChemSpider 2D Image | (1'R,2S,4'S,5S,6R,8'R,10'Z,12'S,13'S,14'Z,16'Z,20'R,21'R,24'S)-21',24'-Dihydroxy-6-isopropyl-5,11',13',22'-tetramethyl-2'-oxo-5,6-dihydrospiro[pyran-2,6'-[3,7,19]trioxatetracyclo[15.6.1.1~4,8~.0~20,24 ~]pentacosa[10,14,16,22]tetraen]-12'-yl 4-O-(4-acetamido-2,4,6-trideoxy-3-O-methyl-alpha-L-xylo-hexopyranosyl)-2,6-dideoxy-3-O-methyl-alpha-L-lyxo-hexopyranoside | C49H73NO14

(1'R,2S,4'S,5S,6R,8'R,10'Z,12'S,13'S,14'Z,16'Z,20'R,21'R,24'S)-21',24'-Dihydroxy-6-isopropyl-5,11',13',22'-tetramethyl-2'-oxo-5,6-dihydrospiro[pyran-2,6'-[3,7,19]trioxatetracyclo[15.6.1.14,8.020,24 ]pentacosa[10,14,16,22]tetraen]-12'-yl 4-O-(4-acetamido-2,4,6-trideoxy-3-O-methyl-α-L-xylo-hexopyranosyl)-2,6-dideoxy-3-O-methyl-α-L-lyxo-hexopyranoside

  • Molecular FormulaC49H73NO14
  • Average mass900.102 Da
  • Monoisotopic mass899.503113 Da
  • ChemSpider ID4953133

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 19 of 19 defined stereocentres

More details:

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

(1'R,2S,4'S,5S,6R,8'R,10'Z,12'S,13'S,14'Z,16'Z,20'R,21'R,24'S)-21',24'-Dihydroxy-6-isopropyl-5,11',13',22'-tetramethyl-2'-oxo-5,6-dihydrospiro[pyran-2,6'-[3,7,19]trioxatetracyclo[15.6.1.14,8.020,24 ]pentacosa[10,14,16,22]tetraen]-12'-yl 4-O-(4-acetamido-2,4,6-trideoxy-3-O-methyl-α-L-xylo-hexopyranosyl)-2,6-dideoxy-3-O-methyl-α-L-lyxo-hexopyranoside [ACD/IUPAC Name]
123997-26-2 [RN]
159628-36-1 [RN]
Avermectin B1, 4''-(acetylamino)-4''-deoxy-, (4''R)-
N-[(2S,3R,4R,6S)-6-{[(2S,3R,4S,6R)-6-[(1'R,2S,4'S,5S,6R,8'R,10'Z,12'S,13'S,14'Z,20'R,21'R,24'S)-21',24'-DIHYDROXY-6-ISOPROPYL-5,11',13',22'-TETRAMETHYL-5,6-DIHYDRO-3',7',19'-TRIOXASPIRO[PYRAN-2,6'-TETRACYCLO[15.6.1.1?,?.0ì?,ì?]PENTACOSANE]-10',14',16',22'-TETRAEN-2'-ONEOXY]-4-METHOXY-2-METHYLOXAN-3-YL]OXY}-4-METHOXY-2-METHYLOXAN-3-YL]ACETAMIDE

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

Density: 1.2±0.1 g/cm3
Boiling Point: 986.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 163.1±6.0 kJ/mol
Flash Point: 550.7±34.3 °C
Index of Refraction: 1.569
Molar Refractivity: 237.5±0.4 cm3
#H bond acceptors: 15
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 5.69
ACD/LogD (pH 5.5): 5.51
ACD/BCF (pH 5.5): 9000.40
ACD/KOC (pH 5.5): 23553.25
ACD/LogD (pH 7.4): 5.51
ACD/BCF (pH 7.4): 9000.28
ACD/KOC (pH 7.4): 23552.94
Polar Surface Area: 179 Å2
Polarizability: 94.2±0.5 10-24cm3
Surface Tension: 52.0±5.0 dyne/cm
Molar Volume: 724.5±5.0 cm3

Click to predict properties on the Chemicalize site


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