Chem
J-GLOBAL ID:200907027509030834   Nikkaji number:J1.500.880F

(5Z,13S)-5-Demethoxy-5-(hydroxyimino)-22,23-dihydro-25-de(1-methylpropyl)-25-(4-hydroxycyclohexyl)-3′-O-desmethyl-4′-O-de(3-O-methyl-2,6-dideoxy-α-L-arabino-hexopyranosyl)avermectin A1a

(5Z,13S)-5-デメトキシ-5-(ヒドロキシイミノ)-22,23-ジヒドロ-25-デ(1-メチルプロピル)-25-(4-ヒドロキシシクロヘキシル)-3′-O-デスメチル-4′-O-デ(3-O-メチル-2,6-ジデオキシ-α-L-arabino-ヘキソピラノシル)エバーメクチンA1a
Substance type:
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Molecular formula: C42H61NO12
Molecular formula furigana: C42-H61-N-O12
Molecular weight: 771.945
InChI: InChI=1S/C42H61NO12/c1-22-7-6-8-28-21-50-39-35(43-49)25(4)17-32(42(28,39)48)40(47)52-31-18-30(14-9-23(2)37(22)53-34-19-33(45)36(46)26(5)51-34)54-41(20-31)16-15-24(3)38(55-41)27-10-12-29(44)13-11-27/h6-9,17,22,24,26-27,29-34,36-39,44-46,48-49H,10-16,18-21H2,1-5H3/b7-6+,23-9+,28-8+,43-35-/t22-,24-,26-,27?,29?,30+,31-,32-,33-,34-,36-,37-,38-,39+,41+,42+/m0/s1
InChI key: HWEFTQQGFMOANK-OEGQOLNKSA-N
SMILES: C[C@H]1CC[C@]2(C[C@@H]3C[C@@H](C/C=C(\C)/[C@@H](O[C@H]4C[C@H](O)[C@@H](O)[C@H](C)O4)[C@@H](C)/C=C/C=C/4\CO[C@@H]5/C(=N\O)/C(=C[C@@H](C(=O)O3)[C@]45O)C)O2)O[C@@H]1C1CCC(O)CC1
Systematic name  (3):
  • (5Z,13S)-5-デメトキシ-5-(ヒドロキシイミノ)-22,23-ジヒドロ-25-デ(1-メチルプロピル)-25-(4-ヒドロキシシクロヘキシル)-3′-O-デスメチル-4′-O-デ(3-O-メチル-2,6-ジデオキシ-α-L-arabino-ヘキソピラノシル)アベルメクチンA1a
  • (1'R,2R,4'S,5S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'Z,24'S)-12'-{[(2R,4S,5R,6S)-4,5-ジヒドロキシ-6-メチルオキサン-2-イル]オキシ}-24'-ヒドロキシ-6-(4-ヒドロキシシクロヘキシル)-21'-(ヒドロキシイミノ)-5,11',13',22'-テトラメチル-3',7',19'-トリオキサスピロ[オキサン-2,6'-テトラシクロ[15.6.1.14,8.020,24]ペンタコサン]-10',14',16',22'-テトラエン-2'-オン
  • (1'R,2R,4'S,5S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'Z,24'S)-12'-{[(2R,4S,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-24'-hydroxy-6-(4-hydroxycyclohexyl)-21'-(hydroxyimino)-5,11',13',22'-tetramethyl-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.14,8.020,24]pentacosane]-10',14',16',22'-tetraen-2'-one
Other name (2):
  • (5Z,13S)-5-Demethoxy-5-(hydroxyimino)-22,23-dihydro-25-de(1-methylpropyl)-25-(4-hydroxycyclohexyl)-3′-O-desmethyl-4′-O-de(3-O-methyl-2,6-dideoxy-α-L-arabino-hexopyranosyl)avermectin A1a
  • (5Z,13S)-5-デメトキシ-5-(ヒドロキシイミノ)-22,23-ジヒドロ-25-デ(1-メチルプロピル)-25-(4-ヒドロキシシクロヘキシル)-3′-O-デスメチル-4′-O-デ(3-O-メチル-2,6-ジデオキシ-α-L-arabino-ヘキソピラノシル)エバーメクチンA1a
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