Chem
J-GLOBAL ID:200907002036602883   Nikkaji number:J805.236K

[Thr2,Leu5,Ala10]cyclosporin A

[Thr2,Leu5,Ala10]シクロスポリン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: C59H105N11O13
Molecular formula furigana: C59-H105-N11-O13
Molecular weight: 1176.553
InChI: InChI=1S/C59H105N11O13/c1-23-24-25-36(12)49(73)48-54(78)64-46(40(16)71)58(82)65(17)30-45(72)66(18)42(27-32(4)5)53(77)63-41(26-31(2)3)57(81)68(20)44(29-34(8)9)51(75)60-37(13)50(74)61-38(14)55(79)67(19)43(28-33(6)7)52(76)62-39(15)56(80)69(21)47(35(10)11)59(83)70(48)22/h23-24,31-44,46-49,71,73H,25-30H2,1-22H3,(H,60,75)(H,61,74)(H,62,76)(H,63,77)(H,64,78)/b24-23+/t36-,37+,38-,39+,40-,41+,42+,43+,44+,46+,47+,48+,49-/m1/s1
InChI key: LPPAMBZXYZKEIN-CBJJFQAKSA-N
SMILES: C/C=C/C[C@@H](C)[C@@H](O)[C@@H]1N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C(=O)[C@@H](NC1=O)[C@@H](C)O
Systematic name  (3):
  • (3R,4R)-3-ヒドロキシ-N-メチル-5-[(E)-1-プロペニル]-シクロ(L-Leu-L-Thr-Sar-N-メチル-L-Leu-L-Leu-N-メチル-L-Leu-L-Ala-D-Ala-N-メチル-L-Leu-L-Ala-N-メチル-L-Val-)
  • (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-33-[(1R,2R,4E)-1-ヒドロキシ-2-メチルヘキサ-4-エン-1-イル]-30-[(1R)-1-ヒドロキシエチル]-1,4,6,10,12,15,19,25,28-ノナメチル-9,18,21,24-テトラキス(2-メチルプロピル)-3-(プロパン-2-イル)-1,4,7,10,13,16,19,22,25,28,31-ウンデカアザシクロトリトリアコンタン-2,5,8,11,14,17,20,23,26,29,32-ウンデカオン
  • (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-33-[(1R,2R,4E)-1-hydroxy-2-methylhex-4-en-1-yl]-30-[(1R)-1-hydroxyethyl]-1,4,6,10,12,15,19,25,28-nonamethyl-9,18,21,24-tetrakis(2-methylpropyl)-3-(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontan-2,5,8,11,14,17,20,23,26,29,32-undecone
Other name (3):
  • [Thr2,Leu5,Ala10]シクロスポリンA
  • [Thr2,Leu5,Ala10]cyclosporin A
  • (3R,4R)-3-Hydroxy-N-methyl-5-[(E)-1-propenyl]-cyclo(L-Leu-L-Thr-Sar-N-methyl-L-Leu-L-Leu-N-methyl-L-Leu-L-Ala-D-Ala-N-methyl-L-Leu-L-Ala-N-methyl-L-Val-)
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