Chem
J-GLOBAL ID：200907041340797254   Nikkaji number：J389.341C

Theonellapeptolide Id

テオネラペプトリドId
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： C70H125N13O16
Molecular formula furigana： C70-H125-N13-O16
Molecular weight： 1404.845
InChI： InChI=1S/C70H125N13O16/c1-25-43(14)56-68(95)81(21)58(42(12)13)69(96)79(19)46(17)61(88)71-31-28-51(84)75-49(35-39(6)7)66(93)83(23)60(45(16)27-3)70(97)99-47(18)57(78-62(89)50(36-40(8)9)80(20)67(94)55(41(10)11)77-54(87)37-98-24)63(90)72-32-29-52(85)74-48(34-38(4)5)65(92)82(22)59(44(15)26-2)64(91)73-33-30-53(86)76-56/h38-50,55-60H,25-37H2,1-24H3,(H,71,88)(H,72,90)(H,73,91)(H,74,85)(H,75,84)(H,76,86)(H,77,87)(H,78,89)/t43-,44-,45-,46-,47+,48+,49?,50+,55-,56+,57-,58?,59?,60+/m0/s1
InChI key： VQXFIQOSHUFNMV-VRIKFWQOSA-N
SMILES： CC[C@H](C)[C@H]1NC(=O)CCNC(=O)C([C@@H](C)CC)N(C)C(=O)[C@@H](CC(C)C)NC(=O)CCNC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)COC)C(C)C)[C@@H](C)OC(=O)[C@@H]([C@@H](C)CC)N(C)C(=O)C(CC(C)C)NC(=O)CCNC(=O)[C@H](C)N(C)C(=O)C(C(C)C)N(C)C1=O
Systematic name  (4)：
  • N-(メトキシアセチル-L-Val-N-メチル-D-Leu-)シクロ(L-Thr*-βAla-D-Leu-N-メチル-L-Ile-βAla-D-aIle-N-メチル-L-Val-N-メチル-L-Ala-βAla-D-Leu-N-メチル-D-aIle-)
  • N-[(3R,6R,13S,16S,19R,26S,29R,36S,37R)-2,5,8,12,15,18,21,25,28,31,35-ウンデカオキソ-3,19,26-トリス[(S)-1-メチルプロピル]-4,13,14,17,27,37-ヘキサメチル-6,29-ジイソブチル-16-イソプロピル-1-オキサ-4,7,11,14,17,20,24,27,30,34-デカアザシクロヘプタトリアコンタン-36-イル]-Nα-[N-(メトキシアセチル)-L-バリル]-Nα-メチル-D-ロイシンアミド
  • (2R)-2-[(2S)-2-(2-メトキシアセトアミド)-N,3-ジメチルブタンアミド]-4-メチル-N-[(3R,6R,13S,16S,19R,26S,29R,36S,37R)-3,19,26-トリス[(2S)-ブタン-2-イル]-4,13,14,17,27,37-ヘキサメチル-6,29-ビス(2-メチルプロピル)-2,5,8,12,15,18,21,25,28,31,35-ウンデカオキソ-16-(プロパン-2-イル)-1-オキサ-4,7,11,14,17,20,24,27,30,34-デカアザシクロヘプタトリアコンタン-36-イル]ペンタンアミド
  • (2R)-2-[(2S)-2-(2-methoxyacetamido)-N,3-dimethylbutanamido]-4-methyl-N-[(3R,6R,13S,16S,19R,26S,29R,36S,37R)-3,19,26-tris[(2S)-butan-2-yl]-4,13,14,17,27,37-hexamethyl-6,29-bis(2-methylpropyl)-2,5,8,12,15,18,21,25,28,31,35-undecaoxo-16-(propan-2-yl)-1-oxa-4,7,11,14,17,20,24,27,30,34-decaazacycloheptatriacontan-36-yl]pentanamide
Other name (6)：
  • テオネラペプトリドId
  • Theonellapeptolide Id
  • N-(Methoxyacetyl-L-Val-N-methyl-D-Leu-)cyclo(L-Thr*-βAla-D-Leu-N-methyl-L-Ile-βAla-D-aIle-N-methyl-L-Val-N-methyl-L-Ala-βAla-D-Leu-N-methyl-D-aIle-)
  • N-[(3R,6R,13S,16S,19R,26S,29R,36S,37R)-2,5,8,12,15,18,21,25,28,31,35-Undecaoxo-3,19,26-tris[(S)-1-methylpropyl]-4,13,14,17,27,37-hexamethyl-6,29-diisobutyl-16-isopropyl-1-oxa-4,7,11,14,17,20,24,27,30,34-decaazacycloheptatriacontane-36-yl]-Nα-[N-(methoxyacetyl)-L-valyl]-Nα-methyl-D-leucinamide
  • (-)-テオネラペプトリド1d
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CAS registry number： 105091-14-3
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