Chem
J-GLOBAL ID：200907057359895528   Nikkaji number：J1.280.266H

TMC-95A

TMC-95A
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： C33H38N6O10
Molecular formula furigana： C33-H38-N6-O10
Molecular weight： 678.699
InChI： InChI=1S/C33H38N6O10/c1-4-11-35-30(46)25-27(43)33(49)19-8-6-7-17(24(19)39-32(33)48)18-12-16(9-10-22(18)40)13-20(37-31(47)26(42)15(3)5-2)28(44)36-21(14-23(34)41)29(45)38-25/h4,6-12,15,20-21,25,27,40,43,49H,5,13-14H2,1-3H3,(H2,34,41)(H,35,46)(H,36,44)(H,37,47)(H,38,45)(H,39,48)/b11-4-/t15-,20-,21-,25-,27+,33-/m0/s1
InChI key： ZIAXNZCTODBCKW-BOYGTWLISA-N
SMILES： CC[C@H](C)C(=O)C(=O)N[C@H]1Cc2ccc(O)c(c2)c2cccc3c2NC(=O)[C@@]3(O)[C@H](O)[C@H](NC(=O)[C@H](CC(=O)N)NC1=O)C(=O)N/C=C\C
Systematic name  (3)：
  • (7S,8R,9S,12S,15S)-7,8,20-トリヒドロキシ-9-[[(Z)-1-プロペニルアミノ]カルボニル]-11,14-ジオキソ-10,13-ジアザ-15-[[(3S)-3-メチル-1,2-ジオキソペンチル]アミノ]-7,22-(カルボニルイミノ)トリシクロ[15.3.1.12,6]ドコサン-1(21),2,4,6(22),17,19-ヘキサエン-12-アセトアミド
  • (10S,11R,12S,15S,18S)-15-(カルバモイルメチル)-10,11,23-トリヒドロキシ-18-[(3S)-3-メチル-2-オキソペンタンアミド]-9,14,17-トリオキソ-N-[(1Z)-プロパ-1-エン-1-イル]-8,13,16-トリアザテトラシクロ[18.3.1.02,7.06,10]テトラコサ-1(24),2,4,6,20,22-ヘキサエン-12-カルボキサミド
  • (10S,11R,12S,15S,18S)-15-(carbamoylmethyl)-10,11,23-trihydroxy-18-[(3S)-3-methyl-2-oxopentanamido]-9,14,17-trioxo-N-[(1Z)-prop-1-en-1-yl]-8,13,16-triazatetracyclo[18.3.1.02,7.06,10]tetracosa-1(24),2,4,6,20,22-hexaene-12-carboxamide
Other name (2)：
  • TMC-95A
  • (7S,8R,9S,12S,15S)-7,8,20-Trihydroxy-9-[[(Z)-1-propenylamino]carbonyl]-11,14-dioxo-10,13-diaza-15-[[(3S)-3-methyl-1,2-dioxopentyl]amino]-7,22-(carbonylimino)tricyclo[15.3.1.12,6]docosane-1(21),2,4,6(22),17,19-hexaene-12-acetamide
CAS registry number： 220666-21-7
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