ChemSpider 2D Image | ivermectin B1b | C47H72O14

ivermectin B1b

  • Molecular FormulaC47H72O14
  • Average mass861.066 Da
  • Monoisotopic mass860.492188 Da
  • ChemSpider ID16736315

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 19 of 19 defined stereocentres

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

ivermectin B1b
Ivermectin [INN] [Wiki] [REDIRECT]
(1'R,2R,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-21',24'-Dihydroxy-12'-{[(2R,4S,5S,6S)-5-{[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-4-methoxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-6-isopropyl-5,11',13',22'-tetramethyl-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,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-21',24'-Dihydroxy-6-isopropyl-5,11',13',22'-tetramethyl-2'-oxo-3,4,5,6-tetrahydrospiro[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-4-O-(2,6-dideoxy-3-O-methyl-α-L-arabino-hexopyranosyl)-3-O-methyl-α-L-arabino-hexopyranoside [ACD/IUPAC Name]
(1'R,2R,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-21',24'-Dihydroxy-6-isopropyl-5,11',13',22'-tetramethyl-2'-oxo-3,4,5,6-tetrahydrospiro[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-4-O-(2,6-dideoxy-3-O-methyl-α-L-arabino-hexopyranosyl)-3-O-methyl-α-L-arabino-hexopyranoside
(1'R,2R,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-21',24'-Dihydroxy-6-isopropyl-5,11',13',22'-tetramethyl-2'-oxo-3,4,5,6-tetrahydrospiro[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-4-O-(2,6-dideoxy-3-O-methyl-α-L-arabino-hexopyranosyl)-3-O-methyl-α-L-arabino-hexopyranoside
(2aE,4E,5'S,6S,6'R,7S,8E,11R,13R,15S,17aR,20R,20aR,20bS)-20,20b-dihydroxy-5',6,8,19-tetramethyl-17-oxo-6'-(propan-2-yl)-3',4',5',6,6',10,11,14,15,17,17a,20,20a,20b-tetradecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacyclooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-α-L-arabino-hexopyranosyl)-3-O-methyl-α-L-arabino-hexopyranoside
(2aE,4E,5'S,6S,6'R,7S,8E,11R,13R,15S,17aR,20R,20aR,20bS)-20,20b-dihydroxy-5',6,8,19-tetramethyl-6'-(1-methylethyl)-17-oxo-3',4',5',6,6',10,11,14,15,17,17a,20,20a,20b-tetradecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacyclooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-α-L-arabino-hexopyranosyl)-3-O-methyl-α-L-arabino-hexopyranoside
0W28CYI3TU
2,6-Didésoxy-4-O-(2,6-didésoxy-3-O-méthyl-α-L-arabino-hexopyranosyl)-3-O-méthyl-α-L-arabino-hexopyranoside de (1'R,2R,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-21',24'-dihydroxy-6-isopropyl-5,11',13',22'-tétraméthyl-2'-oxo-3,4,5,6-tétrahydrospiro[pyran-2,6'-[3,7,19]trioxatétracyclo[15.6.1.14,8.020,24]pentacosa[10,14,16,22]tétraén]-12'-yle
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:63943 [DBID]
  • Miscellaneous

    • Toxicity:

      Drug; Avermectin; Metabolite; Lachrymator; Synthetic Compound; Antiparasitic Agent Toxin, Toxin-Target Database T3D4996

    • Chemical Class:

      A macrocyclic lactone that is avermectin B<smallsub>1b</smallsub> in which the double bond present in the spirocyclic ring system has been reduced to a single bond. It is the minor component of iverme ctin. ChEBI CHEBI:63943
      A macrocyclic lactone that is avermectin B1b in which the double bond present in the spirocyclic ring system has been reduced to a single bond. It is the minor component of ivermectin. ChEBI CHEBI:63943

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

Density: 1.2±0.1 g/cm3
Boiling Point: 934.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 154.2±6.0 kJ/mol
Flash Point: 267.2±27.8 °C
Index of Refraction: 1.567
Molar Refractivity: 226.1±0.4 cm3
#H bond acceptors: 14
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: 6.08
ACD/LogD (pH 5.5): 5.76
ACD/BCF (pH 5.5): 14075.09
ACD/KOC (pH 5.5): 32437.64
ACD/LogD (pH 7.4): 5.76
ACD/BCF (pH 7.4): 14074.89
ACD/KOC (pH 7.4): 32437.18
Polar Surface Area: 170 Å2
Polarizability: 89.6±0.5 10-24cm3
Surface Tension: 52.2±5.0 dyne/cm
Molar Volume: 692.4±5.0 cm3

Click to predict properties on the Chemicalize site


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