Chem
J-GLOBAL ID：200907061188207196   Nikkaji number：J391.555G

Cyclothiazomycin

シクロチアゾマイシン
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： C58H62N18O14S7
Molecular formula furigana： C58-H62-N18-O14-S7
Molecular weight： 1459.670
InChI： InChI=1S/C58H62N18O14S7/c1-6-26-43(81)75-56-49(87)74-41(24(5)77)48(86)60-14-39(79)63-27(7-2)57(88)76-12-8-9-37(76)47(85)61-22(3)40-25(42(80)66-29(13-38(59)78)52-68-31(16-92-52)45(83)65-26)10-11-28(64-40)51-72-34(19-95-51)53-69-30(15-93-53)44(82)62-23(4)50-71-33(18-91-50)55-73-35(20-96-55)54-70-32(17-94-54)46(84)67-36(21-97-56)58(89)90/h6-7,10-11,18-20,22,24,29-32,36-37,41,56,77H,4,8-9,12-17,21H2,1-3,5H3,(H2,59,78)(H,60,86)(H,61,85)(H,62,82)(H,63,79)(H,65,83)(H,66,80)(H,67,84)(H,74,87)(H,75,81)(H,89,90)/b26-6-,27-7-/t22-,24-,29+,30+,31+,32+,36+,37+,41+,56+/m1/s1
InChI key： KEUIJVRWLFSAAG-GFPPFVQDSA-N
SMILES： C/C=C/1\NC(=O)[C@@H]2CSC(=N2)[C@H](CC(=O)N)NC(=O)c2ccc3nc2[C@@H](C)NC(=O)[C@@H]2CCCN2C(=O)/C(=C/C)/NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC1=O)SC[C@H](NC(=O)[C@@H]1CSC(=N1)c1csc(n1)c1csc(n1)C(=C)NC(=O)[C@@H]1CSC(=N1)c1csc3n1)C(=O)O)[C@@H](C)O
Systematic name  (3)：
  • (12R,27R,30R,33S,36S,48S,51R,55S,59R)-55-(2-アミノ-2-オキソエチル)-42,62-ビス[(Z)-エチリデン]-36-[(R)-1-ヒドロキシエチル]-15-メチレン-51-メチル-13,28,34,37,40,43,49,53,60,63-デカオキソ-4,52:8,5:12,9:19,16:23,20:27,24:59,56-ヘプタキスエピニトリロ-14,29,35,38,41,44,50,54,61,64-デカアザ-6,10,17,21,25,32,57-ヘプタチアトリシクロ[31.19.12.044,48]テトラヘキサコンタン-1,3,7,18,22-ペンタエン-30-カルボン酸
  • (12R,27R,30R,33S,36S,42Z,48S,51R,55S,59R,62Z)-55-(カルバモイルメチル)-42,62-ジエチリデン-36-[(1R)-1-ヒドロキシエチル]-51-メチル-15-メチリデン-13,28,34,37,40,43,49,53,60,63-デカオキソ-6,10,17,21,25,32,57-ヘプタチア-14,29,35,38,41,44,50,54,61,64,65,66,67,68,69,70,71-ヘプタデカアザデカシクロ[31.19.12.14,52.15,8.19,12.116,19.120,23.124,27.156,59.044,48]ヘンヘプタコンタ-1,3,5(71),7,9(70),16(69),18,20(68),22,24(67),52(66),56(65)-ドデカエン-30-カルボン酸
  • (12R,27R,30R,33S,36S,42Z,48S,51R,55S,59R,62Z)-55-(carbamoylmethyl)-42,62-diethylidene-36-[(1R)-1-hydroxyethyl]-51-methyl-15-methylidene-13,28,34,37,40,43,49,53,60,63-decaoxo-6,10,17,21,25,32,57-heptathia-14,29,35,38,41,44,50,54,61,64,65,66,67,68,69,70,71-heptadecaazadecacyclo[31.19.12.14,52.15,8.19,12.116,19.120,23.124,27.156,59.044,48]henheptaconta-1,3,5(71),7,9(70),16(69),18,20(68),22,24(67),52(66),56(65)-dodecaene-30-carboxylic acid
Other name (3)：
  • Cyclothiazomycin
  • シクロチアゾマイシン
  • (12R,27R,30R,33S,36S,48S,51R,55S,59R)-55-(2-Amino-2-oxoethyl)-42,62-bis[(Z)-ethylidene]-36-[(R)-1-hydroxyethyl]-15-methylene-51-methyl-13,28,34,37,40,43,49,53,60,63-decaoxo-4,52:8,5:12,9:19,16:23,20:27,24:59,56-heptakisepinitrilo-14,29,35,38,41,44,50,54,61,64-decaaza-6,10,17,21,25,32,57-heptathiatricyclo[31.19.12.044,48]tetrahexacontane-1,3,7,18,22-pentene-30-carboxylic acid
CAS registry number： 133352-26-8
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