Chem
J-GLOBAL ID：200907005408361887   Nikkaji number：J1.608.793I

C-1027

C-1027
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： C43H42ClN3O13
Molecular formula furigana： C43-H42-CL-N3-O13
Molecular weight： 844.270
InChI： InChI=1S/C43H42ClN3O13/c1-21-39(52)46-34-26(17-25(54-6)18-30(34)56-21)40(53)57-31-20-55-33(49)19-28(45)23-15-27(44)37(29(48)16-23)58-32-11-7-9-22(31)12-13-24-10-8-14-43(24,32)60-41-36(51)35(50)38(47(4)5)42(2,3)59-41/h8-10,14-18,28,31-32,35-36,38,41,48,50-51H,1,19-20,45H2,2-6H3,(H,46,52)/t28-,31-,32?,35-,36+,38-,41-,43+/m0/s1
InChI key： DGGZCXUXASNDAC-HSUVJMJHSA-N
SMILES： COc1cc2oc(=C)c(=O)[nH]c2c(c1)C(=O)O[C@H]1COC(=O)C[C@H](N)c2cc(O)c(O[C@@H]3C#CC=C1C#CC1=CC=C[C@]31O[C@@H]1OC(C)(C)[C@H]([C@@H](O)[C@H]1O)N(C)C)c(Cl)c2
Systematic name  (4)：
  • (3R,4R,12R,17S)-4-[[(2S)-3α,4α-ジヒドロキシ-5α-(ジメチルアミノ)-6,6-ジメチルテトラヒドロ-2H-ピラン-2β-イル]オキシ]-17-アミノ-20-クロロ-21-ヒドロキシ-3,11-(1-プロピン-1-イル-3-イリデン)-12-[(3,4-ジヒドロ-2-メチレン-7-メトキシ-3-オキソ-2H-1,4-ベンゾオキサジン-5-イル)カルボニルオキシ]-2,14-ジオキサトリシクロ[16.2.2.04,8]ドコサン-1(21),5,7,18(22),19-ペンタエン-9-イン-15-オン
  • 2-メチレン-3-オキソ-3,4-ジヒドロ-7-メトキシ-2H-1,4-ベンゾオキサジン-5-カルボン酸(1R,12R)-4-オキソ-6α-アミノ-9-クロロ-13β-[4,6-ジデオキシ-4-(ジメチルアミノ)-5-メチル-α-L-タロピラノシルオキシ]-12,20-(1-プロピニル-3-イリデン)-21-ヒドロキシ-7,10-エテノ-13,17-シクロ-3,11-ジオキサシクロイコサ-7,9,14,16-テトラエン-18-イン-1β-イル
  • (1R,7S,12R,20R)-7-アミノ-25-クロロ-20-{[(2S,3R,4R,5S)-5-(ジメチルアミノ)-3,4-ジヒドロキシ-6,6-ジメチルオキサン-2-イル]オキシ}-4-ヒドロキシ-9-オキソ-2,10-ジオキサテトラシクロ[11.7.3.23,6.016,20]ペンタコサ-3,5,13(23),16,18,24-ヘキサエン-14,21-ジイン-12-イル 7-メトキシ-2-メチリデン-3-オキソ-3,4-ジヒドロ-2H-1,4-ベンゾオキサジン-5-カルボキシラート
  • (1R,7S,12R,20R)-7-amino-25-chloro-20-{[(2S,3R,4R,5S)-5-(dimethylamino)-3,4-dihydroxy-6,6-dimethyloxan-2-yl]oxy}-4-hydroxy-9-oxo-2,10-dioxatetracyclo[11.7.3.23,6.016,20]pentacosa-3,5,13(23),16,18,24-hexaen-14,21-diyn-12-yl 7-methoxy-2-methylidene-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-5-carboxylate
Other name (5)：
  • (3R,4R,12R,17S)-4-[[(2S)-3α,4α-Dihydroxy-5α-(dimethylamino)-6,6-dimethyltetrahydro-2H-pyran-2β-yl]oxy]-17-amino-20-chloro-21-hydroxy-3,11-(1-propyne-1-yl-3-ylidene)-12-[(3,4-dihydro-2-methylene-7-methoxy-3-oxo-2H-1,4-benzoxazine-5-yl)carbonyloxy]-2,14-dioxatricyclo[16.2.2.04,8]docosane-1(21),5,7,18(22),19-pentene-9-yne-15-one
  • C-1027クロモフォア
  • C-1027 Chromophore
  • 2-Methylene-3-oxo-3,4-dihydro-7-methoxy-2H-1,4-benzoxazine-5-carboxylic acid (1R,12R)-4-oxo-6α-amino-9-chloro-13β-[4,6-dideoxy-4-(dimethylamino)-5-methyl-α-L-talopyranosyloxy]-12,20-(1-propynyl-3-ylidene)-21-hydroxy-7,10-etheno-13,17-cyclo-3,11-dioxacycloicosa-7,9,14,16-tetrene-18-yne-1β-yl ester
  • C-1027
KEGG COMPOUND： C11438
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