Chem
J-GLOBAL ID：200907055736060670   Nikkaji number：J613.168I

Pneumocandin B0

ニューモカンジンB0
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： C50H80N8O17
Molecular formula furigana： C50-H80-N8-O17
Molecular weight： 1065.229
InChI： InChI=1S/C50H80N8O17/c1-5-25(2)20-26(3)12-10-8-6-7-9-11-13-37(66)52-31-22-35(64)46(71)56-48(73)41-33(62)18-19-57(41)50(75)39(34(63)23-36(51)65)54-47(72)40(43(68)42(67)28-14-16-29(60)17-15-28)55-45(70)32-21-30(61)24-58(32)49(74)38(27(4)59)53-44(31)69/h14-17,25-27,30-35,38-43,46,59-64,67-68,71H,5-13,18-24H2,1-4H3,(H2,51,65)(H,52,66)(H,53,69)(H,54,72)(H,55,70)(H,56,73)/t25?,26?,27-,30-,31+,32+,33+,34-,35-,38+,39+,40+,41+,42+,43+,46-/m1/s1
InChI key： DQXPFAADCTZLNL-ZESADUFFSA-N
SMILES： CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)c1ccc(O)cc1)[C@H](O)CC(=O)N
Systematic name  (3)：
  • シクロ[L-Thr-4β-ヒドロキシ-L-Pro-[(4S)-4-ヒドロキシ-4-(4-ヒドロキシフェニル)-L-Thr-]-[(3R)-3-ヒドロキシ-L-Gln-]-3β-ヒドロキシ-L-Pro-[(4R,5R)-4,5-ジヒドロキシ-N2-(10,12-ジメチル-1-オキソテトラデシル)-L-Orn*-]]
  • N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S)-3-[(1R)-2-カルバモイル-1-ヒドロキシエチル]-6-[(1S,2S)-1,2-ジヒドロキシ-2-(4-ヒドロキシフェニル)エチル]-11,20,21,25-テトラヒドロキシ-15-[(1R)-1-ヒドロキシエチル]-2,5,8,14,17,23-ヘキサオキソ-1,4,7,13,16,22-ヘキサアザトリシクロ[22.3.0.09,13]ヘプタコサン-18-イル]-10,12-ジメチルテトラデカンアミド
  • N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S)-3-[(1R)-2-carbamoyl-1-hydroxyethyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide
Other name (8)：
  • ノイモカンジンB0
  • L-688786
  • ニューモカンジンB0
  • Pneumocandin B0
  • Cyclo[L-Thr-4β-hydroxy-L-Pro-[(4S)-4-hydroxy-4-(4-hydroxyphenyl)-L-Thr-]-[(3R)-3-hydroxy-L-Gln-]-3β-hydroxy-L-Pro-[(4R,5R)-4,5-dihydroxy-N2-(10,12-dimethyl-1-oxotetradecyl)-L-Orn*-]]
Show all
CAS registry number： 135575-42-7
Thsaurus map：
Thesaurus Map

Return to Previous Page

TOP

BOTTOM