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Ivermectin B1a

PubChem CID: 6321424

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Compound Synonyms Ivermectin B1a, IVERMECTIN, Dihydroavermectin B1a, 70288-86-7, 71827-03-7, 22,23-Dihydroavermectin B1a, 70161-11-4, Stromectol, 22,23-Dihydroavermectin B1, Ivermectin Component B1a, avermectin H2B1a, Ivermectin B1a-d2, 5-O-demethyl-22,23-dihydroavermectin A1a, DTXSID8023181, CHEBI:63941, 91Y2202OUW, (1R,4S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-[(2S)-butan-2-yl]-21,24-dihydroxy-12-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one, MK-933, Ivermectin B1a (>85%), Avermectin A1a, 5-O-demethyl-22,23-dihydro-, C48H74O14, 22,23-Dihydroavermectin B1, 22,23-Dihydro C-076B1, UNII-91Y2202OUW, NCGC00163233-01, (2aE,4E,5'S,6S,6'R,7S,8E,11R,13R,15S,17aR,20R,20aR,20bS)-6'-[(2S)-butan-2-yl]-20,20b-dihydroxy-5',6,8,19-tetramethyl-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]benzodioxacy clooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)-3-O-methyl-alpha-L-arabino-hexopyranoside, Avermectin A1a, 5-O-demethyl-22,23-dihydro-, Spiro[11,15-methano-2H,13H,17H-furo[4,3,2-pq][2,6]benzodioxacyclooctadecin-13,2'-[2H]pyran], avermectin A1a deriv., 22,23-Dihydroavermectin B1a, 5-O-Demethyl-22,23-dihydroavermectin A1a, Dihydroavermectin B1a, Ivermectin B1a, Ivermectin (IVM), IVM, EINECS 276-046-2, MFCD00869511, dihydro avermectin Bla, BRN 4643153, H2B1a, Prestwick3_000156, Ivermectin (MK-0933), BSPBio_000292, (2ae,4e,5's,6s,6'r,7s,8e,11r,13r,15s,17ar,20r,20ar,20bs)-6'-[(2s)-Butan-2-Yl]-20,20b-Dihydroxy-5',6,8,19-Tetramethyl-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-Alpha-L-Arabino-Hexopyranosyl)-3-O-Methyl-Alpha-L-Arabino-Hexopyranoside, SCHEMBL312795, BPBio1_000322, CHEMBL263291, DTXCID303181, Ivermectin - Bio-X trade mark, CHEMBL5488101, CHEBI:94551, HMS2089M09, HMS2095O14, HMS3712O14, WCA82703, Tox21_112034, BDBM50409816, HB1958, s1351, AKOS027470116, AC-6014, AT36525, CCG-220156, FI24744, NCGC00186639-01, NCGC00186639-03, AS-14167, BI166167, CAS-71827-03-7, HY-126937, AB00513813, CS-0108408, NS00000160, 22,23-DIHYDROAVERMECTIN B1A, IVERMECTIN, AB00513813-02, AB00513813-03, AB00513813_04, Avermectin A1a, 22,23-dihydro-5-O-demethyl-, BRD-K24652731-001-02-7, BRD-K85554912-001-05-5, BRD-K85554912-001-06-3, BRD-K85554912-001-08-9, Q27132923, Ivermectin, British Pharmacopoeia (BP) Reference Standard, Ivermectin, European Pharmacopoeia (EP) Reference Standard, Ivermectin, United States Pharmacopeia (USP) Reference Standard, Ivermectin, Pharmaceutical Secondary Standard, Certified Reference Material, (2aE,4E,5'S,6S,6'R,7S,8E,11R,13R,15S,17aR,20R,20aR,20bS)-6'-[(2S)-butan-2-yl]-20,20b-dihydroxy-5',6,8,19-tetramethyl-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]benzodioxacy, clooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)-3-O-methyl-alpha-L-arabino-hexopyranoside
Topological Polar Surface Area 170.0
Hydrogen Bond Donor Count 3.0
Heavy Atom Count 62.0
Isotope Atom Count 0.0
Molecular Complexity 1680.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 20.0
Iupac Name (1R,4S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-[(2S)-butan-2-yl]-21,24-dihydroxy-12-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one
Prediction Hob 0.0
Xlogp 4.1
Molecular Formula C48H74O14
Prediction Swissadme 0.0
Inchi Key AZSNMRSAGSSBNP-XPNPUAGNSA-N
Fcsp3 0.8125
Logs -5.493
Rotatable Bond Count 8.0
Logd 3.976
Compound Name Ivermectin B1a
Prediction Hob Swissadme 0.0
Exact Mass 874.508
Formal Charge 0.0
Monoisotopic Mass 874.508
Hydrogen Bond Acceptor Count 14.0
Molecular Weight 875.1
Covalent Unit Count 1.0
Total Atom Stereocenter Count 20.0
Total Bond Stereocenter Count 3.0
Esol -8.731857199999999
Inchi InChI=1S/C48H74O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,19,25-26,28,30-31,33-45,49-50,52H,11,16-18,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+/m0/s1
Smiles CC[C@H](C)[C@@H]1[C@H](CC[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/4\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O[C@H]7C[C@@H]([C@H]([C@@H](O7)C)O)OC)OC)\C)C
Nring 7.0
Defined Bond Stereocenter Count 3.0

  • 1. Outgoing r'ship FOUND_IN to/from Stephania Sinica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Veratrum Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Veronicastrum Sibiricum (Plant) Rel Props:Source_db:cmaup_ingredients
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