Chem
J-GLOBAL ID：200907093031496460   Nikkaji number：J753.253I

Theonezolide A

テオネゾリドA
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： C79H140N4O22S2
Molecular formula furigana： C79-H140-N4-O22-S2
Molecular weight： 1562.120
InChI： InChI=1S/C79H140N4O22S2/c1-50-33-36-64(91)41-59(86)25-17-24-57(84)23-16-15-21-52(3)77(105-107(98,99)100)76(56(7)103-79(97)69-48-102-74(81-69)31-20-30-60(87)40-58(85)26-19-29-63(90)45-68(101-8)37-34-50)83-78(96)54(5)39-53(4)71(95)46-66(93)43-62(89)28-18-27-61(88)42-65(92)44-67(94)47-73-51(2)35-38-72(104-73)70-49-106-75(82-70)32-14-12-10-9-11-13-22-55(6)80/h34,37,39,48-53,55-68,71-73,76-77,84-95H,9-33,35-36,38,40-47,80H2,1-8H3,(H,83,96)(H,98,99,100)
InChI key： MMSGOWXOEFXAOS-UHFFFAOYSA-N
SMILES： COC1CC(O)CCCC(O)CC(O)CCCc2nc(co2)C(=O)OC(C)C(NC(=O)C(=CC(C)C(O)CC(O)CC(O)CCCC(O)CC(O)CC(O)CC2OC(CCC2C)c2csc(CCCCCCCCC(C)N)n2)C)C(OS(=O)(=O)O)C(C)CCCCC(O)CCCC(O)CC(O)CCC(C)C=C1
Systematic name  (3)：
  • N-[[10,14,16,24,28,30-ヘキサヒドロキシ-2,5,19-トリメチル-22-メトキシ-37-オキソ-4-(スルホオキシ)-34,36-(エポキシメテノ)-1-オキサ-35-アザシクロヘプタトリアコンタ-20,34-ジエン]-3-イル]-18-[[6-[2-(9-アミノデシル)-4-チアゾリル]-3-メチルテトラヒドロ-2H-ピラン]-2-イル]-5,7,9,13,15,17-ヘキサヒドロキシ-2,4-ジメチル-2-オクタデセンアミド
  • [5-(18-{6-[2-(9-アミノデシル)-1,3-チアゾール-4-イル]-3-メチルオキサン-2-イル}-5,7,9,13,15,17-ヘキサヒドロキシ-2,4-ジメチルオクタデカ-2-エンアミド)-12,16,18,26,30,32-ヘキサヒドロキシ-24-メトキシ-4,7,21-トリメチル-2-オキソ-3,37-ジオキサ-39-アザビシクロ[34.2.1]ノナトリアコンタ-1(38),22,36(39)-トリエン-6-イル]オキシダンスルホン酸
  • [5-(18-{6-[2-(9-aminodecyl)-1,3-thiazol-4-yl]-3-methyloxan-2-yl}-5,7,9,13,15,17-hexahydroxy-2,4-dimethyloctadec-2-enamido)-12,16,18,26,30,32-hexahydroxy-24-methoxy-4,7,21-trimethyl-2-oxo-3,37-dioxa-39-azabicyclo[34.2.1]nonatriaconta-1(38),22,36(39)-trien-6-yl]oxidanesulfonic acid
Other name (3)：
  • テオネゾリドA
  • Theonezolide A
  • N-[[10,14,16,24,28,30-Hexahydroxy-2,5,19-trimethyl-22-methoxy-37-oxo-4-(sulfooxy)-34,36-(epoxymetheno)-1-oxa-35-azacycloheptatriaconta-20,34-dien]-3-yl]-18-[[6-[2-(9-aminodecyl)-4-thiazolyl]-3-methyltetrahydro-2H-pyran]-2-yl]-5,7,9,13,15,17-hexahydroxy-2,4-dimethyl-2-octadecenamide
CAS registry number： 150243-49-5
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