(6R,25R)-5-O-Demethyl-28-deoxy-6,28-epoxy-25-methylmilbemycin B
(1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,21R,24S)-21,24-dihydroxy-5',6',11,13,22-pentamethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one
Molecular Identity
(6R,25R)-5-O-Demethyl-28-deoxy-6,28-epoxy-25-methylmilbemycin B
(1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,21R,24S)-21,24-dihydroxy-5',6',11,13,22-pentamethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one
PubChem CID: 9828343
Milbemycin A3 is a milbemycin.
2D Structure
Properties
C31H44O7
Molecular Formula
528.70
Molecular Weight
g/mol
528.3087
Exact Mass
Da
3.1
XLogP
Drug-like (Lipinski: < 5)
94.5
TPSA
Good oral absorption (< 140 A²)
2
H-Bond Donors
7
H-Bond Acceptors
1040
Complexity
SMILES
Canonical SMILES
SMILES: CC1CCC2(CC3CC(O2)CC=C(CC(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)C)OC1CIsomeric SMILES
SMILES: C[C@H]1CC[C@]2(C[C@@H]3C[C@H](O2)C/C=C(/C[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)\C)O[C@@H]1CSynonyms(20)
Milbemycin A351596-10-2MilbemectinEmamectin A3KoromiteMilbeknockC76Y8Z9GEX(6R,25R)-5-O-Demethyl-28-deoxy-6,28-epoxy-25-methylmilbemycin BDTXSID1058391CHEBI:39228(1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,21R,24S)-21,24-dihydroxy-5',6',11,13,22-pentamethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-onemilbemycin alpha1(2aE,4E,5'S,6R,6'R,8E,11R,13R,15S,17aR,20R,20aR,20bS)-20,20b-dihydroxy-5',6,6',8,19-pentamethyl-3',4',5',6,6',7,10,11,14,15,17a,20,20a,20b-tetradecahydro-2H,17H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacyclooctadecine-13,2'-pyran]-17-one(1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,21R,24S)-21,24-dihydroxy-5',6',11,13,22-pentamethylspiro(3,7,19-trioxatetracyclo(15.6.1.14,8.020,24)pentacosa-10,14,16,22-tetraene-6,2'-oxane)-2-one(2aE,4E,5'S,6R,6'R,8E,11R,13R,15S,17aR,20R,20aR,20bS)-20,20b-dihydroxy-5',6,6',8,19-pentamethyl-3',4',5',6,6',7,10,11,14,15,17a,20,20a,20b-tetradecahydro-2H,17H-spiro(11,15-methanofuro(4,3,2-pq)(2,6)benzodioxacyclooctadecine-13,2'-pyran)-17-one
Data from PubChem (NCBI)
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Molecular Structure
(6R,25R)-5-O-Demethyl-28-deoxy-6,28-epoxy-25-methylmilbemycin B
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Drug Network
Trials and conditions connected to (6R,25R)-5-O-Demethyl-28-deoxy-6,28-epoxy-25-methylmilbemycin B
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