3-O-Demethyl Ivermectin B1a

cas: 431070-70-1 — see every product listed under this CAS number, including other names

3-O-Demethyl Ivermectin B1a (CAS 431070-70-1) is a chemical reagent available from Chemat. Available pack sizes: on request. Offered by: Chemat Brand.

brandChemat Brand
catalog numberRM-I221821
cas431070-70-1
sizeon request
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Structural formula: {0} (CAS {1})

(1R,4S,5'S,6S,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-[(2S)-butan-2-yl]-21,24-dihydroxy-12-[(2R,4S,5R,6S)-4-hydroxy-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-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 (CAS 431070-70-1) is a chemical compound with the molecular formula C47H72O14 and a molecular weight of 861.1 g/mol. IUPAC name: (1R,4S,5'S,6S,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-[(2S)-butan-2-yl]-21,24-dihydroxy-12-[(2R,4S,5R,6S)-4-hydroxy-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-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. InChIKey: YYJCYUYVVVMLFO-KWXPNDGNSA-N.

Identity
Molecular formulaC47H72O14
Molecular weight861.1 g/mol
IUPAC name(1R,4S,5'S,6S,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-[(2S)-butan-2-yl]-21,24-dihydroxy-12-[(2R,4S,5R,6S)-4-hydroxy-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-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
InChIKeyYYJCYUYVVVMLFO-KWXPNDGNSA-N
SMILESCC[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)O)\C)C

Computed by PubChem (NCBI)

Synonyms: 3-O-Demethyl Ivermectin B1a
Isomers (same molecular formula)
(1R,4S,5'S,6R,6'R,8R,10Z,12S,13S,14Z,20R,21R,24S)-6'-[(2S)-butan-2-yl]-12-[(2R,4S,5S,6S)-5-[(2S,4S,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-21,24-dihydroxy-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 C47H72O14
(1R,4S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-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-tetramethyl-6'-propan-2-ylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one C47H72O14