Chem
J-GLOBAL ID：200907097159053109   Nikkaji number：J1.276.868K

Chloptosin

クロプトシン
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： C68H94Cl2N18O18
Molecular formula furigana： C68-H94-CL2-N18-O18
Molecular weight： 1522.510
InChI： InChI=1S/C68H94Cl2N18O18/c1-29(2)49-63(101)87-45(15-11-19-73-87)59(97)85-43(13-9-17-71-85)55(93)75-41(27-105-7)53(91)81-51(31(5)89)61(99)83-47(57(95)79-49)25-67(103)35-21-33(37(69)23-39(35)77-65(67)83)34-22-36-40(24-38(34)70)78-66-68(36,104)26-48-58(96)80-50(30(3)4)64(102)88-46(16-12-20-74-88)60(98)86-44(14-10-18-72-86)56(94)76-42(28-106-8)54(92)82-52(32(6)90)62(100)84(48)66/h21-24,29-32,41-52,65-66,71-74,77-78,89-90,103-104H,9-20,25-28H2,1-8H3,(H,75,93)(H,76,94)(H,79,95)(H,80,96)(H,81,91)(H,82,92)/t31-,32-,41-,42-,43+,44+,45-,46-,47-,48-,49+,50+,51+,52+,65-,66-,67+,68+/m0/s1
InChI key： PJGWXFOHRMJMTI-RVRHDWOJSA-N
SMILES： COC[C@@H]1NC(=O)[C@H]2CCCNN2C(=O)[C@@H]2CCCNN2C(=O)[C@H](NC(=O)[C@@H]2C[C@]3(O)[C@@H](Nc4cc(Cl)c(cc34)c3cc4c(N[C@H]5N6[C@@H](C[C@@]45O)C(=O)N[C@H](C(C)C)C(=O)N4NCCC[C@H]4C(=O)N4NCCC[C@@H]4C(=O)N[C@@H](COC)C(=O)N[C@H]([C@H](C)O)C6=O)cc3Cl)N2C(=O)[C@H](NC1=O)[C@H](C)O)C(C)C
Systematic name  (3)：
  • 35,35′-ビ[(2R,4S,14S,21R,24S,30β)-2β-ヒドロキシ-7α-イソプロピル-24β-(メトキシメチル)-27α-[(S)-1-ヒドロキシエチル]-34-クロロ-6,9,10,16,17,23,26,29,31-ノナアザヘキサシクロ[30.4.0.02,30.04,29.09,14.016,21]ヘキサトリアコンタン-1(36),32,34-トリエン-5,8,15,22,25,28-ヘキサオン]
  • (1S,4R,11S,18R,21S,24R,27S,35R)-31-クロロ-32-[(1S,4R,11S,18R,21S,24R,27S,35R)-31-クロロ-35-ヒドロキシ-24-[(1S)-1-ヒドロキシエチル]-21-(メトキシメチル)-2,5,12,19,22,25-ヘキサオキソ-4-(プロパン-2-イル)-3,6,7,13,14,20,23,26,28-ノナアザヘキサシクロ[24.10.0.06,11.013,18.027,35.029,34]ヘキサトリアコンタ-29(34),30,32-トリエン-32-イル]-35-ヒドロキシ-24-[(1S)-1-ヒドロキシエチル]-21-(メトキシメチル)-4-(プロパン-2-イル)-3,6,7,13,14,20,23,26,28-ノナアザヘキサシクロ[24.10.0.06,11.013,18.027,35.029,34]ヘキサトリアコンタ-29,31,33-トリエン-2,5,12,19,22,25-ヘキサオン
  • (1S,4R,11S,18R,21S,24R,27S,35R)-31-chloro-32-[(1S,4R,11S,18R,21S,24R,27S,35R)-31-chloro-35-hydroxy-24-[(1S)-1-hydroxyethyl]-21-(methoxymethyl)-2,5,12,19,22,25-hexaoxo-4-(propan-2-yl)-3,6,7,13,14,20,23,26,28-nonaazahexacyclo[24.10.0.06,11.013,18.027,35.029,34]hexatriaconta-29(34),30,32-trien-32-yl]-35-hydroxy-24-[(1S)-1-hydroxyethyl]-21-(methoxymethyl)-4-(propan-2-yl)-3,6,7,13,14,20,23,26,28-nonaazahexacyclo[24.10.0.06,11.013,18.027,35.029,34]hexatriaconta-29,31,33-triene-2,5,12,19,22,25-hexone
Other name (3)：
  • 35,35′-Bi[(2R,4S,14S,21R,24S,30β)-2β-hydroxy-7α-isopropyl-24β-(methoxymethyl)-27α-[(S)-1-hydroxyethyl]-34-chloro-6,9,10,16,17,23,26,29,31-nonaazahexacyclo[30.4.0.02,30.04,29.09,14.016,21]hexatriacontane-1(36),32,34-triene-5,8,15,22,25,28-hexone]
  • クロプトシン
  • Chloptosin
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