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)-6-[(2S)-2-Butanyl]-21',24'-dihydroxy-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 2,6-dideoxy-3-O-methyl-4-O-[2,4,6-trideoxy-3-O-methyl-4-(methylamino)-alpha-L-lyxo-hexopyranosyl]-alpha-L-arabino-hexopyranoside | C49H75NO13

(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)-6-[(2S)-2-Butanyl]-21',24'-dihydroxy-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 2,6-dideoxy-3-O-methyl-4-O-[2,4,6-trideoxy-3-O-methyl-4-(methylamino)-α-L-lyxo-hexopyranosyl]-α-L-arabino-hexopyranoside

  • Molecular FormulaC49H75NO13
  • Average mass886.119 Da
  • Monoisotopic mass885.523865 Da
  • ChemSpider ID32699909
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 20 of 20 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)-6-[(2S)-2-Butanyl]-21',24'-dihydroxy-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 2,6-dideoxy-3-O-methyl-4-O-[2,4,6-trideoxy-3-O-methyl-4-(methylamino)-α-L-lyxo-hexopyranosyl]-α-L-arabino-hexopyranoside [ACD/IUPAC Name]
(1'R,2R,3S,4'S,6S,8'R,10'Z,12'S,13'S,14'Z,20'R,21'R,24'S)-2-[(2S)-butan-2-yl]-21',24'-dihydroxy-12'-[(2R,4S,5S,6S)-4-methoxy-5-[(2S,4S,5R,6S)-4-methoxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one
(1'R,2S,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,20'R,21'R,24'S)-6-[(2S)-butan-2-yl]-21',24'-dihydroxy-12'-{[(2R,4S,5S,6S)-4-methoxy-5-{[(2S,4S,5R,6S)-4-methoxy-6-methyl-5-(methylamino)oxan-2-yl]oxy}-6-methy
(2aE,4E,5'S,6S,6'R,7S,8E,11R,13S,15S,17aR,20R,20aR,20bS)-6'-(butan-2-yl)-20,20b-dihydroxy-5',6,8,19-tetramethyl-17-oxo-5',6,6',10,11,14,15,17,17a,20,20a,20b-dodecahydro-2H,7H-spiro[11,15-methanofuro[4
121124-29-6 [RN]
emamectin B1a
L 656748
UNII:IX4GP7848F

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

Density: 1.2±0.1 g/cm3
Boiling Point: 935.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 154.3±6.0 kJ/mol
Flash Point: 519.3±34.3 °C
Index of Refraction: 1.566
Molar Refractivity: 237.4±0.4 cm3
#H bond acceptors: 14
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 6.84
ACD/LogD (pH 5.5): 3.47
ACD/BCF (pH 5.5): 52.53
ACD/KOC (pH 5.5): 91.83
ACD/LogD (pH 7.4): 4.99
ACD/BCF (pH 7.4): 1769.48
ACD/KOC (pH 7.4): 3093.16
Polar Surface Area: 162 Å2
Polarizability: 94.1±0.5 10-24cm3
Surface Tension: 50.5±5.0 dyne/cm
Molar Volume: 727.9±5.0 cm3

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