Chem
J-GLOBAL ID：200907007894639959   Nikkaji number：J2.152.656H

Dalbavancin

ダルババンシン
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： C80H86Cl2N10O23
Molecular formula furigana： C80-H86-CL2-N10-O23
Molecular weight： 1626.520
InChI： InChI=1S/C80H86Cl2N10O23/c1-35(2)11-8-6-7-9-12-57(98)86-66-68(100)69(101)71(79(109)110)115-80(66)114-70-55-29-40-30-56(70)113-53-22-17-39(27-47(53)81)67(99)65-78(108)90-63(73(103)84-23-10-24-92(4)5)45-31-41(93)32-51(96)58(45)44-26-37(15-20-49(44)94)61(75(105)91-65)87-76(106)62(40)88-77(107)64-46-33-43(34-52(97)59(46)82)112-54-28-38(16-21-50(54)95)60(83-3)74(104)85-48(72(102)89-64)25-36-13-18-42(111-55)19-14-36/h13-22,26-35,48,60-69,71,80,83,93-97,99-101H,6-12,23-25H2,1-5H3,(H,84,103)(H,85,104)(H,86,98)(H,87,106)(H,88,107)(H,89,102)(H,90,108)(H,91,105)(H,109,110)/t48-,60+,61-,62-,63?,64?,65+,66-,67-,68-,69+,71+,80-/m1/s1
InChI key： YXKWPAVJMOBIPC-OCWDMKFLSA-N
SMILES： CN[C@H]1c2ccc(O)c(Oc3cc(O)c(Cl)c(c3)C3NC(=O)[C@@H](Cc4ccc(Oc5cc6cc(Oc7ccc(cc7Cl)[C@@H](O)[C@@H]7NC(=O)[C@H](NC(=O)[C@@H]6NC3=O)c3ccc(O)c(c3)c3c(O)cc(O)cc3C(NC7=O)C(=O)NCCCN(C)C)c5O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NC(=O)CCCCCCC(C)C)C(=O)O)cc4)NC1=O)c2
Systematic name  (3)：
  • 5,31-ジクロロ-7-デメチル-15-(メチルアミノ)-15-デアミノ-56-O-[6-オキソ-2-(8-メチルノナノイルアミノ)-2-デオキシ-β-D-グルコピラノシル]-64-デメトキシ-64-[3-(ジメチルアミノ)プロピルアミノ]-19-デオキシリストマイシンAアグリコン
  • (2S,3S,4R,5R,6S)-6-{[(1S,2R,19R,22S,37R,40R)-32,65-ジクロロ-52-{[3-(ジメチルアミノ)プロピル]カルバモイル}-2,26,31,44,47,49-ヘキサヒドロキシ-22-(メチルアミノ)-21,35,38,54,56,59-ヘキサオキソ-7,13,28-トリオキサ-20,36,39,53,55,58-ヘキサアザウンデカシクロ[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]ヘキサヘキサコンタ-3,5,8(64),9,11,14,16,23,25,27(61),29,31,33(60),41,43,45(57),46,48,50,62,65-ヘンイコサエン-64-イル]オキシ}-3,4-ジヒドロキシ-5-(8-メチルノナンアミド)オキサン-2-カルボン酸
  • (2S,3S,4R,5R,6S)-6-{[(1S,2R,19R,22S,37R,40R)-32,65-dichloro-52-{[3-(dimethylamino)propyl]carbamoyl}-2,26,31,44,47,49-hexahydroxy-22-(methylamino)-21,35,38,54,56,59-hexaoxo-7,13,28-trioxa-20,36,39,53,55,58-hexaazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8(64),9,11,14,16,23,25,27(61),29,31,33(60),41,43,45(57),46,48,50,62,65-henicosaen-64-yl]oxy}-3,4-dihydroxy-5-(8-methylnonanamido)oxane-2-carboxylic acid
Other name (3)：
  • 5,31-Dichloro-7-demethyl-15-(methylamino)-15-deamino-56-O-[6-oxo-2-(8-methylnonanoylamino)-2-deoxy-β-D-glucopyranosyl]-64-demethoxy-64-[3-(dimethylamino)propylamino]-19-deoxyristomycin A aglycone
  • ダルババンシン
  • Dalbavancin
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