DE-025

(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-Abu-N-メチル-D-Ala-N-エチル-L-Val-L-Val-N-メチル-L-Leu-L-Ala-D-Ala-N-メチル-L-Leu-N-メチル-L-Leu-N-メチル-L-Val-)

Decided structure
Molecular formula： C₆₃H₁₁₃N₁₁O₁₂
Molecular formula furigana： C63-H113-N11-O12
Molecular weight： 1216.662

InChI： InChI=1S/C63H113N11O12/c1-26-29-30-40(16)52(75)51-56(79)66-44(27-2)59(82)68(20)43(19)58(81)74(28-3)49(38(12)13)55(78)67-48(37(10)11)62(85)69(21)45(31-34(4)5)54(77)64-41(17)53(76)65-42(18)57(80)70(22)46(32-35(6)7)60(83)71(23)47(33-36(8)9)61(84)72(24)50(39(14)15)63(86)73(51)25/h26,29,34-52,75H,27-28,30-33H2,1-25H3,(H,64,77)(H,65,76)(H,66,79)(H,67,78)/b29-26+/t40-,41+,42-,43-,44+,45+,46+,47+,48+,49+,50+,51+,52-/m1/s1

InChI key： OLROWHGDTNFZBH-XEMWPYQTSA-N

SMILES： CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C/C=C/C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=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](NC(=O)[C@H](C(C)C)N(CC)C(=O)[C@@H](C)N(C)C1=O)C(C)C

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-Abu-N-メチル-D-Ala-N-エチル-L-Val-L-Val-N-メチル-L-Leu-L-Ala-D-Ala-N-メチル-L-Leu-N-メチル-L-Leu-N-メチル-L-Val-)
(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-25,30-ジエチル-33-[(1R,2R,4E)-1-ヒドロキシ-2-メチルヘキサ-4-エン-1-イル]-1,4,7,10,12,15,19,27,28-ノナメチル-6,9,18-トリス(2-メチルプロピル)-3,21,24-トリス(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,27R,30S,33S)-25,30-diethyl-33-[(1R,2R,4E)-1-hydroxy-2-methylhex-4-en-1-yl]-1,4,7,10,12,15,19,27,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21,24-tris(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 (2)：

(3R,4R)-3-Hydroxy-N-methyl-5-[(E)-1-propenyl]-cyclo(L-Leu-L-Abu-N-methyl-D-Ala-N-ethyl-L-Val-L-Val-N-methyl-L-Leu-L-Ala-D-Ala-N-methyl-L-Leu-N-methyl-L-Leu-N-methyl-L-Val-)
DE-025

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