Chem
J-GLOBAL ID:200907031587203076
Nikkaji number:J406.605G
KRM-1687
1-デオキシ-1′-デヒドロ-3′-ヒドロキシ-1-オキソ-5′-[4-[(S)-1-メチルプロピル]ピペラジノ]リファマイシンVIII
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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:
C51 H64 N4 O13
Molecular formula furigana:
C51-H64-N4-O13
Molecular weight:
941.088
InChI:
InChI=1S/C51H64N4O13/c1-12-26(4)54-17-19-55(20-18-54)32-22-33(57)39-35(23-32)67-48-40(52-39)36-37-44(60)30(8)47-38(36)49(62)51(10,68-47)65-21-16-34(64-11)27(5)46(66-31(9)56)29(7)43(59)28(6)42(58)24(2)14-13-15-25(3)50(63)53-41(48)45(37)61/h13-16,21-24,26-29,34,42-43,46,57-60H,12,17-20H2,1-11H3,(H,53,63)/b14-13-,21-16?,25-15-/t24-,26-,27+,28+,29+,34-,42-,43+,46+,51-/m0/s1
InChI key:
LIERTHOGCYDXMI-YQGRVGOFSA-N
SMILES:
CC[C@H](C)N1CCN(CC1)c1cc(O)c2nc3c(oc2c1)c1NC(=O)/C(=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)C)[C@H](C)[C@@H](OC)C=CO[C@@]2(C)Oc4c(C2=O)c3c(c(O)c4C)c1=O)/C
Systematic name (3):
1-デオキシ-1′-デヒドロ-3′-ヒドロキシ-1-オキソ-5′-[4-[(S)-1-メチルプロピル]ピペラジノ]リファマイシンVIII
(7S,11S,12R,13S,14R,15R,16R,17S,18S,19Z,21Z)-30-{4-[(2S)-ブタン-2-イル]ピペラジン-1-イル}-2,15,17,32-テトラヒドロキシ-11-メトキシ-3,7,12,14,16,18,22-ヘプタメチル-6,23,37-トリオキソ-8,27,38-トリオキサ-24,34-ジアザヘキサシクロ[23.11.1.14,7 .05,36 .026,35 .028,33 ]オクタトリアコンタ-1,3,5(36),9,19,21,25,28,30,32,34-ウンデカエン-13-イル アセタート
(7S,11S,12R,13S,14R,15R,16R,17S,18S,19Z,21Z)-30-{4-[(2S)-butan-2-yl]piperazin-1-yl}-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7 .05,36 .026,35 .028,33 ]octatriaconta-1,3,5(36),9,19,21,25,28,30,32,34-undecaen-13-yl acetate
Other name (2):
KRM-1687
1-Deoxy-1′-dehydro-3′-hydroxy-1-oxo-5′-[4-[(S)-1-methylpropyl]piperazino]rifamycin VIII
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