ChemSpider 2D Image | (1'R,2S,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,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 4-O-(4-acetamido-2,4,6-trideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)-2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranoside | C50H75NO14

(1'R,2S,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,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 4-O-(4-acetamido-2,4,6-trideoxy-3-O-methyl-α-L-arabino-hexopyranosyl)-2,6-dideoxy-3-O-methyl-α-L-arabino-hexopyranoside

  • Molecular FormulaC50H75NO14
  • Average mass914.129 Da
  • Monoisotopic mass913.518738 Da
  • ChemSpider ID34448550

  • 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'E,12'S,13'S,14'E,16'E,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 4-O-(4-acetamido-2,4,6-trideoxy-3-O-methyl-α-L-arabino-hexopyranosyl)-2,6-dideoxy-3-O-methyl-α-L-arabino-hexopyranoside [ACD/IUPAC Name]
(2aE,4E,5'S,6S,6'R,7S,8E,11R,13S,15S,17aR,20R,20aR,20bS)-6'-[(2S)-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-methanof
(2aE,4E,5'S,6S,6'R,7S,8E,11R,13S,15S,17aR,20R,20aR,20bS)-6'-[(2S)-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[4,3,2-pq][2,6]benzodioxacyclooctadecin-13,2'-pyran]-7-yl 4-O-(4-acetamido-2,4,6-trideoxy-3-O-methyl-α-L-arabino-hexopyranosyl)-2,6-dideoxy-3-O-methyl-α-L-arabino-hexopyranoside
(4''R)-4''-(Acetylamino)-5-O-demethyl-4''-deoxyavermectin A1a
133305-88-1 [RN]
Eprinomectin B1a
Eprinomectin component B1a
uro[4,3,2-pq][2,6]benzodioxacyclooctadecin-13,2'-pyran]-7-yl 4-O-(4-acetamido-2,4,6-trideoxy-3-O-methyl-α-L-arabino-hexopyranosyl)-2,6-dideoxy-3-O-methyl-α-L-arabino-hexopyranoside
  • Miscellaneous

    • Chemical Class:

      An avermectin analogue that is avermectin A<smallsub>1a</smallsub> in which the methoxy group attached to the tetrahydrobenzofuranyl moiety is replaced by a hydroxy group and in which the hydroxy grou p at position 4 of the terminal 2,6-dideoxy-3-<element>O</element>-methyl-<stereo>alpha</stereo>-<stereo>L</stereo>-<stereo>arabino</stereo>-hyxopoyranosyl group is replaced by an acetamido group. ChEBI CHEBI:82597
      An avermectin analogue that is avermectin A1a in which the methoxy group attached to the tetrahydrobenzofuranyl moiety is replaced by a hydroxy group and in which the hydroxy group at position 4 of th e terminal 2,6-dideoxy-3-O-methyl-alpha-L-arabino-hyxopoyranosyl group is replaced by an acetamido group. ChEBI CHEBI:82597

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

Density: 1.2±0.1 g/cm3
Boiling Point: 992.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 164.0±6.0 kJ/mol
Flash Point: 554.1±34.3 °C
Index of Refraction: 1.568
Molar Refractivity: 242.1±0.4 cm3
#H bond acceptors: 15
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 6.22
ACD/LogD (pH 5.5): 5.90
ACD/BCF (pH 5.5): 18024.91
ACD/KOC (pH 5.5): 38720.48
ACD/LogD (pH 7.4): 5.90
ACD/BCF (pH 7.4): 18024.68
ACD/KOC (pH 7.4): 38719.96
Polar Surface Area: 179 Å2
Polarizability: 96.0±0.5 10-24cm3
Surface Tension: 51.7±5.0 dyne/cm
Molar Volume: 740.5±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement