eprinomectin component B1b (CHEBI:82598)

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CHEBI:82598 - eprinomectin component B_1b

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ChEBI ID	CHEBI:82598
ChEBI Name	eprinomectin component B_1b
Stars
ASCII Name	eprinomectin component B1b
Definition	An avermectin analogue that is eprinomectin B_1a in which the butan-2-yl substituent of the spiroketal moiety is replaced by an isopropyl group.
Last Modified	11 August 2014
Submitter	Gareth Owen
Downloads	Molfile

Formula	C49H73NO14
Net Charge	0
Average Mass	900.116
Monoisotopic Mass	899.50311
SMILES	[H][C@@]12C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](NC(C)=O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@]4([H])[C@H](O)C(C)=C[C@@]([H])(C(=O)O[C@@H](C1)C[C@]1(C=C[C@H](C)[C@@]([H])(C(C)C)O1)O2)[C@]34O
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

ChEBI Ontology

Outgoing Relation(s)
	eprinomectin component B_1b (CHEBI:82598) is a acetamides (CHEBI:22160)
	eprinomectin component B_1b (CHEBI:82598) is a avermectin analogue (CHEBI:82599)
	eprinomectin component B_1b (CHEBI:82598) is a disaccharide derivative (CHEBI:63353)
	eprinomectin component B_1b (CHEBI:82598) is a organic heteropentacyclic compound (CHEBI:38164)
	eprinomectin component B_1b (CHEBI:82598) is a semisynthetic derivative (CHEBI:72588)
	eprinomectin component B_1b (CHEBI:82598) is a spiroketal (CHEBI:72600)
Incoming Relation(s)
Incoming Relation(s)	eprinomectin (CHEBI:82596) has part eprinomectin component B_1b (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	Source
(4''R)-4''-(acetylamino)-5-O-demethyl-25-de(1-methylpropyl)-4''-deoxy-15-(1-methylethyl)avermectin A_1a	ChEBI
eprinomectin B_1b	ChEBI

Registry Numbers	Sources
Reaxys:10757160	Reaxys
CAS:133305-89-2	ChemIDplus