Chem
J-GLOBAL ID:200907048926896698   Nikkaji number:J2.460.243E

5-O-Methyl-23-O-(2-methylhexanoyl)-22,23-dihydroxymilbemycin α3

5-O-メチル-23-O-(2-メチルヘキサノイル)-22,23-ジヒドロキシミルベマイシンα3
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: C40H60O10
Molecular formula furigana: C40-H60-O10
Molecular weight: 700.910
InChI: InChI=1S/C40H60O10/c1-9-11-14-25(5)37(42)48-34-27(7)32(10-2)50-39(35(34)41)21-30-20-29(49-39)17-16-24(4)18-23(3)13-12-15-28-22-46-36-33(45-8)26(6)19-31(38(43)47-30)40(28,36)44/h12-13,15-16,19,23,25,27,29-36,41,44H,9-11,14,17-18,20-22H2,1-8H3/b13-12+,24-16?,28-15+/t23-,25?,27+,29+,30-,31-,32+,33+,34?,35?,36+,39-,40+/m0/s1
InChI key: XLIZHKSZZKWZEH-LLZSODATSA-N
SMILES: CCCCC(C)C(=O)OC1[C@H](C)[C@@H](CC)O[C@@]2(C[C@@H]3C[C@@H](CC=C(C)C[C@@H](C)/C=C/C=C/4\CO[C@@H]5[C@H](OC)C(=C[C@@H](C(=O)O3)[C@]45O)C)O2)C1O
Systematic name  (3):
  • (6R,25R)-25-エチル-6,28-エポキシ-22-ヒドロキシ-23-(2-メチルヘキサノイルオキシ)-28-デオキシミルベマイシンB
  • (1'R,2S,4'S,5R,6R,8'R,13'R,14'E,16'E,20'R,21'R,24'S)-6-エチル-3,24'-ジヒドロキシ-21'-メトキシ-5,11',13',22'-テトラメチル-2'-オキソ-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-4-イル 2-メチルヘキサノアート
  • (1'R,2S,4'S,5R,6R,8'R,13'R,14'E,16'E,20'R,21'R,24'S)-6-ethyl-3,24'-dihydroxy-21'-methoxy-5,11',13',22'-tetramethyl-2'-oxo-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.14,8.020,24]pentacosane]-10',14',16',22'-tetraen-4-yl 2-methylhexanoate
Other name (3):
  • (6R,25R)-25-Ethyl-6,28-epoxy-22-hydroxy-23-(2-methylhexanoyloxy)-28-deoxymilbemycin B
  • 5-O-メチル-23-O-(2-メチルヘキサノイル)-22,23-ジヒドロキシミルベマイシンα3
  • 5-O-Methyl-23-O-(2-methylhexanoyl)-22,23-dihydroxymilbemycin α3
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