CHEBI:82598 - eprinomectin component B1b

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ChEBI Name eprinomectin component B1b
ChEBI ID CHEBI:82598
ChEBI ASCII Name eprinomectin component B1b
Definition An avermectin analogue that is eprinomectin B1a in which the butan-2-yl substituent of the spiroketal moiety is replaced by an isopropyl group.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C49H73NO14
Net Charge 0
Average Mass 900.10220
Monoisotopic Mass 899.50311
InChI InChI=1S/C49H73NO14/c1-25(2)43-28(5)17-18-48(64-43)23-35-20-34(63-48)16-15-27(4)44(26(3)13-12-14-33-24-57-46-42(52)29(6)19-36(47(53)60-35)49(33,46)54)61-40-22-38(56-11)45(31(8)59-40)62-39-21-37(55-10)41(30(7)58-39)50-32(9)51/h12-15,17-19,25-26,28,30-31,34-46,52,54H,16,20-24H2,1-11H3,(H,50,51)/b13-12+,27-15+,33-14+/t26-,28-,30-,31-,34+,35-,36-,37-,38-,39-,40-,41-,42+,43+,44-,45-,46+,48+,49+/m0/s1
InChIKey WPNHOHPRXXCPRA-UCRMFYOVSA-N
SMILES CO[C@H]1C[C@H](O[C@H]2[C@H](C)O[C@H](C[C@@H]2OC)O[C@H]2[C@@H](C)\C=C\C=C3/CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O[C@H]5C[C@@H](C\C=C2/C)O[C@@]2(C5)O[C@H](C(C)C)[C@@H](C)C=C2)[C@]34O)O[C@@H](C)[C@@H]1NC(C)=O
ChEBI Ontology
Outgoing eprinomectin component B1b (CHEBI:82598) is a acetamides (CHEBI:22160)
eprinomectin component B1b (CHEBI:82598) is a avermectin analogue (CHEBI:82599)
eprinomectin component B1b (CHEBI:82598) is a disaccharide derivative (CHEBI:63353)
eprinomectin component B1b (CHEBI:82598) is a organic heteropentacyclic compound (CHEBI:38164)
eprinomectin component B1b (CHEBI:82598) is a semisynthetic derivative (CHEBI:72588)
eprinomectin component B1b (CHEBI:82598) is a spiroketal (CHEBI:72600)
Incoming eprinomectin (CHEBI:82596) has part eprinomectin component B1b (CHEBI:82598)
IUPAC Name
(2aE,4E,5'S,6S,6'R,7S,8E,11R,13S,15S,17aR,20R,20aR,20bS)-20,20b-dihydroxy-6'-isopropyl-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
Synonyms Sources
(4''R)-4''-(acetylamino)-5-O-demethyl-25-de(1-methylpropyl)-4''-deoxy-15-(1-methylethyl)avermectin A1a ChEBI
eprinomectin B1b ChEBI
Registry Numbers Types Sources
10757160 Reaxys Registry Number Reaxys
133305-89-2 CAS Registry Number ChemIDplus
Last Modified
11 August 2014