Chem
J-GLOBAL ID：200907059064030927   Nikkaji number：J152.186A

Kijanimicin

キジャニマイシン
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： C67H100N[N+]O23[O-]
Molecular formula furigana： C67-H100-N2-O24
Molecular weight： 1317.527
InChI： InChI=1S/C67H100N2O24/c1-29-15-18-45(88-52-27-65(11,69(79)80)60(38(10)87-52)68-64(78)82-14)30(2)20-40-21-39(28-70)33(5)26-67(40)62(76)53(63(77)93-67)61(75)66(12)42(29)17-16-41-54(66)31(3)19-32(4)57(41)91-51-24-46(56(74)35(7)84-51)89-50-25-47(90-48-22-43(71)55(73)34(6)83-48)59(37(9)86-50)92-49-23-44(72)58(81-13)36(8)85-49/h15-17,20-21,31-38,40-52,54-60,70-74,76H,18-19,22-28H2,1-14H3,(H,68,78)/b29-15+,30-20+/t31-,32-,33+,34-,35-,36-,37-,38+,40+,41-,42-,43+,44+,45-,46+,47+,48-,49+,50-,51-,52-,54+,55-,56-,57-,58-,59-,60-,65-,66+,67-/m0/s1
InChI key： AAHYWTFSLXCSNH-DYYADRANSA-N
SMILES： CO[C@@H]1[C@H](O)C[C@@H](O[C@H]2[C@H](C)O[C@H](C[C@H]2O[C@H]2C[C@@H](O)[C@@H](O)[C@H](C)O2)O[C@@H]2C[C@H](O[C@H]3[C@@H](C)C[C@H](C)[C@@H]4[C@@H]3C=C[C@H]3/C(=C/C[C@H](O[C@H]5C[C@@](C)([C@@H](NC(=O)OC)[C@@H](C)O5)[N+](=O)[O-])/C(=C/[C@@H]5C=C(CO)[C@H](C)C[C@@]65OC(=O)C(=C6O)C(=O)[C@@]43C)/C)/C)O[C@@H](C)[C@@H]2O)O[C@H]1C
Systematic name  (3)：
  • キジャニマイシン
  • メチル N-[(2R,3R,4S,6R)-6-{[(1S,3R,6S,7E,9S,11E,13S,16S,17S,18S,20S,21R,22S)-17-{[(2R,4R,5S,6S)-4-{[(2S,4R,5S,6S)-4-{[(2S,4R,5R,6S)-4,5-ジヒドロキシ-6-メチルオキサン-2-イル]オキシ}-5-{[(2R,4R,5R,6S)-4-ヒドロキシ-5-メトキシ-6-メチルオキサン-2-イル]オキシ}-6-メチルオキサン-2-イル]オキシ}-5-ヒドロキシ-6-メチルオキサン-2-イル]オキシ}-27-ヒドロキシ-4-(ヒドロキシメチル)-3,8,12,18,20,22-ヘキサメチル-23,25-ジオキソ-26-オキサペンタシクロ[22.2.1.01,6.013,22.016,21]ヘプタコサ-4,7,11,14,24(27)-ペンタエン-9-イル]オキシ}-2,4-ジメチル-4-ニトロオキサン-3-イル]カルバマート
  • methyl N-[(2R,3R,4S,6R)-6-{[(1S,3R,6S,7E,9S,11E,13S,16S,17S,18S,20S,21R,22S)-17-{[(2R,4R,5S,6S)-4-{[(2S,4R,5S,6S)-4-{[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-{[(2R,4R,5R,6S)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}-27-hydroxy-4-(hydroxymethyl)-3,8,12,18,20,22-hexamethyl-23,25-dioxo-26-oxapentacyclo[22.2.1.01,6.013,22.016,21]heptacosa-4,7,11,14,24(27)-pentaen-9-yl]oxy}-2,4-dimethyl-4-nitrooxan-3-yl]carbamate
Other name (1)：
  • Kijanimicin
CAS registry number： 78798-08-0
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