Chem
J-GLOBAL ID：200907097344174427   Nikkaji number：J1.429.372H

Barangamide D

バランガミドD
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： C53H95N11O12
Molecular formula furigana： C53-H95-N11-O12
Molecular weight： 1078.408
InChI： InChI=1S/C53H95N11O12/c1-18-32(11)41-53(76)63(16)43(30(7)8)49(72)57-34(13)46(69)54-23-20-38(66)58-36(26-28(3)4)51(74)62(15)44(31(9)10)50(73)61-42(35(14)65)47(70)55-24-21-39(67)59-37(27-29(5)6)52(75)64(17)45(33(12)19-2)48(71)56-25-22-40(68)60-41/h28-37,41-45,65H,18-27H2,1-17H3,(H,54,69)(H,55,70)(H,56,71)(H,57,72)(H,58,66)(H,59,67)(H,60,68)(H,61,73)/t32-,33-,34-,35+,36?,37?,41+,42-,43?,44?,45-/m0/s1
InChI key： FEFFNAONEMMYID-KVTHDWRTSA-N
SMILES： CC[C@H](C)[C@H]1NC(=O)CCNC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)C(CC(C)C)NC(=O)CCNC(=O)[C@@H](NC(=O)C(C(C)C)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@@H](C)O
Systematic name  (3)：
  • N-メチルシクロ(L-Ile-βAla-D-aIle-N-メチル-L-Val-L-Ala-βAla-D-Leu-N-メチル-D-Val-L-Thr-βAla-D-Leu-)
  • (3S,6R,9R,16S,19S,22R,29S,32R)-22,29-ビス[(2S)-ブタン-2-イル]-3-[(1R)-1-ヒドロキシエチル]-7,16,20,30-テトラメチル-9,32-ビス(2-メチルプロピル)-6,19-ビス(プロパン-2-イル)-1,4,7,10,14,17,20,23,27,30,33-ウンデカアザシクロヘキサトリアコンタン-2,5,8,11,15,18,21,24,28,31,34-ウンデカオン
  • (3S,6R,9R,16S,19S,22R,29S,32R)-22,29-bis[(2S)-butan-2-yl]-3-[(1R)-1-hydroxyethyl]-7,16,20,30-tetramethyl-9,32-bis(2-methylpropyl)-6,19-bis(propan-2-yl)-1,4,7,10,14,17,20,23,27,30,33-undecaazacyclohexatriacontan-2,5,8,11,15,18,21,24,28,31,34-undecone
Other name (3)：
  • N-Methylcyclo(L-Ile-βAla-D-aIle-N-methyl-L-Val-L-Ala-βAla-D-Leu-N-methyl-D-Val-L-Thr-βAla-D-Leu-)
  • バランガミドD
  • Barangamide D
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