Chem
J-GLOBAL ID：200907008556642614   Nikkaji number：J1.429.371J

Theonellapeptolide IIe

テオネラペプトリドIIe
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： C70H124N12O16
Molecular formula furigana： C70-H124-N12-O16
Molecular weight： 1389.830
InChI： InChI=1S/C70H124N12O16/c1-25-43(14)57-69(95)80(21)58(42(12)13)64(90)73-46(17)62(88)71-31-28-51(83)74-49(35-39(6)7)66(92)82(23)60(45(16)27-3)70(96)98-47(18)55(61(87)50(36-40(8)9)79(20)68(94)56(41(10)11)77-54(86)37-97-24)67(93)78(19)33-30-53(85)75-48(34-38(4)5)65(91)81(22)59(44(15)26-2)63(89)72-32-29-52(84)76-57/h38-50,55-60H,25-37H2,1-24H3,(H,71,88)(H,72,89)(H,73,90)(H,74,83)(H,75,85)(H,76,84)(H,77,86)/t43?,44?,45?,46-,47?,48+,49?,50+,55-,56-,57?,58?,59?,60+/m0/s1
InChI key： MVMRLILQNPEADH-AFCUNCPBSA-N
SMILES： CCC(C)C1NC(=O)CCNC(=O)C(C(C)CC)N(C)C(=O)[C@@H](CC(C)C)NC(=O)CCN(C)C(=O)[C@@H](C(C)OC(=O)[C@@H](C(C)CC)N(C)C(=O)C(CC(C)C)NC(=O)CCNC(=O)[C@H](C)NC(=O)C(C(C)C)N(C)C1=O)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)COC)C(C)C
Systematic name  (3)：
  • (3R,6R,13S,16S,19R,26S,29R,36S)-3,19,26-トリ(sec-ブチル)-4,13,17,27,34,37-ヘキサメチル-6,29-ジイソブチル-16-イソプロピル-36-(メトキシアセチル-L-Val-N-メチル-D-Leu-)-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-2,5,8,12,15,18,21,25,28,31,35-ウンデカオン
  • (2S)-2-(2-メトキシアセトアミド)-N,3-ジメチル-N-[(2R)-4-メチル-1-オキソ-1-[(3R,6R,13S,16S,19R,26S,29R,36S)-3,19,26-トリス(ブタン-2-イル)-4,13,17,27,34,37-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-2-イル]ブタンアミド
  • (2S)-2-(2-methoxyacetamido)-N,3-dimethyl-N-[(2R)-4-methyl-1-oxo-1-[(3R,6R,13S,16S,19R,26S,29R,36S)-3,19,26-tris(butan-2-yl)-4,13,17,27,34,37-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]pentan-2-yl]butanamide
Other name (3)：
  • (3R,6R,13S,16S,19R,26S,29R,36S)-3,19,26-Tri(sec-butyl)-4,13,17,27,34,37-hexamethyl-6,29-diisobutyl-16-isopropyl-36-(methoxyacetyl-L-Val-N-methyl-D-Leu-)-1-oxa-4,7,11,14,17,20,24,27,30,34-decaazacycloheptatriacontane-2,5,8,12,15,18,21,25,28,31,35-undecone
  • テオネラペプトリドIIe
  • Theonellapeptolide IIe
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