Chem
J-GLOBAL ID：200907005723311197   Nikkaji number：J391.780K

Theonellapeptolide Ie

テオネラペプトリドIe
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： C95H171N17O20
Molecular formula furigana： C95-H171-N17-O20
Molecular weight： 1871.512
InChI： InChI=1S/C95H171N17O20/c1-35-55(14)75(97-26)83(118)62(21)59(18)81(111(32)90(125)66(46-50(4)5)102-71(115)41-45-107(28)73(117)40-42-96-25)89(124)100-44-39-70(114)103-78-58(17)61(20)85(120)77(57(16)37-3)105-88(123)79(106-87(122)68(48-52(8)9)109(30)92(127)74(53(10)11)104-72(116)49-131-34)65(24)132-95(130)82(60(19)63(22)84(119)76(98-27)56(15)36-2)112(33)91(126)67(47-51(6)7)101-69(113)38-43-99-86(121)64(23)108(29)94(129)80(54(12)13)110(31)93(78)128/h50-68,74-82,96-98H,35-49H2,1-34H3,(H,99,121)(H,100,124)(H,101,113)(H,102,115)(H,103,114)(H,104,116)(H,105,123)(H,106,122)/t55-,56-,57-,58?,59?,60?,61?,62?,63?,64-,65+,66+,67+,68+,74-,75-,76+,77+,78?,79?,80?,81-,82?/m0/s1
InChI key： XMTXXXWBGNCPGC-ZNIAXNMUSA-N
SMILES： CC[C@H](C)[C@H](NC)C(=O)C(C)C(C)[C@H](N(C)C(=O)[C@@H](CC(C)C)NC(=O)CCN(C)C(=O)CCNC)C(=O)NCCC(=O)NC1C(C)C(C)C(=O)[C@H](NC(=O)C(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(C(C)C(C)C(=O)[C@H](NC)[C@@H](C)CC)N(C)C(=O)[C@@H](CC(C)C)NC(=O)CCNC(=O)[C@H](C)N(C)C(=O)C(C(C)C)N(C)C1=O)[C@@H](C)CC
Systematic name  (3)：
  • N-[(メトキシアセチル)-L-Val-N-メチル-D-Leu-]シクロ[L-Thr*-N-メチル-N-(N-メチル-βAla-)-βAla-D-Leu-N,4-ジメチル-4-(N-メチル-L-Ile-)-L-Val-βAla-4-メチル-4-(D-aIle-)-D-Val-N-メチル-L-Val-N-メチル-L-Ala-βAla-D-Leu-N,4-ジメチル-4-(N-メチル-D-aIle-)-D-Val-]
  • (2S,6S,7S)-N-(2-{[(3R,6R,13S,16S,19R,23R,26S,27R)-23-[(2S)-ブタン-2-イル]-3-[(5R,6S)-3,6-ジメチル-5-(メチルアミノ)-4-オキソオクタン-2-イル]-26-[(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-メチルペンタンアミド]-4,13,14,17,20,21,27-ヘプタメチル-6-(2-メチルプロピル)-2,5,8,12,15,18,22,25-オクタオキソ-16-(プロパン-2-イル)-1-オキサ-4,7,11,14,17,24-ヘキサアザシクロヘプタコサン-19-イル]カルバモイル}エチル)-2-[(2R)-N,4-ジメチル-2-{3-[N-メチル-3-(メチルアミノ)プロパンアミド]プロパンアミド}ペンタンアミド]-3,4,7-トリメチル-6-(メチルアミノ)-5-オキソノナンアミド
  • (2S,6S,7S)-N-(2-{[(3R,6R,13S,16S,19R,23R,26S,27R)-23-[(2S)-butan-2-yl]-3-[(5R,6S)-3,6-dimethyl-5-(methylamino)-4-oxooctan-2-yl]-26-[(2R)-2-[(2S)-2-(2-methoxyacetamido)-N,3-dimethylbutanamido]-4-methylpentanamido]-4,13,14,17,20,21,27-heptamethyl-6-(2-methylpropyl)-2,5,8,12,15,18,22,25-octaoxo-16-(propan-2-yl)-1-oxa-4,7,11,14,17,24-hexaazacycloheptacosan-19-yl]carbamoyl}ethyl)-2-[(2R)-N,4-dimethyl-2-{3-[N-methyl-3-(methylamino)propanamido]propanamido}pentanamido]-3,4,7-trimethyl-6-(methylamino)-5-oxononanamide
Other name (3)：
  • テオネラペプトリドIe
  • Theonellapeptolide Ie
  • N-[(Methoxyacetyl)-L-Val-N-methyl-D-Leu-]cyclo[L-Thr*-N-methyl-N-(N-methyl-βAla-)-βAla-D-Leu-N,4-dimethyl-4-(N-methyl-L-Ile-)-L-Val-βAla-4-methyl-4-(D-aIle-)-D-Val-N-methyl-L-Val-N-methyl-L-Ala-βAla-D-Leu-N,4-dimethyl-4-(N-methyl-D-aIle-)-D-Val-]
CAS registry number： 109767-22-8
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