Chem
J-GLOBAL ID：201207040283708559   Nikkaji number：J3.008.594I

Calysolin III

カリソリンIII
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： C66H110O30
Molecular formula furigana： C66-H110-O30
Molecular weight： 1383.576
InChI： InChI=1S/C66H110O30/c1-12-16-22-25-38-26-23-20-18-17-19-21-24-27-42(70)89-55-47(75)44(72)39(28-67)86-64(55)82-30-41-51(91-59(79)32(6)14-3)54(92-60(80)33(7)15-4)49(77)63(88-41)94-52-45(73)40(29-68)87-66(95-56-46(74)43(71)36(10)83-65(56)85-38)57(52)96-62-48(76)53(93-61(81)34(8)35(9)69)50(37(11)84-62)90-58(78)31(5)13-2/h13,32-41,43-57,62-69,71-77H,12,14-30H2,1-11H3/b31-13+/t32-,33-,34-,35-,36+,37-,38-,39+,40+,41+,43+,44+,45+,46-,47-,48+,49+,50-,51+,52-,53-,54+,55+,56+,57+,62-,63-,64+,65-,66-/m0/s1
InChI key： OBFQLSAPCYUFRB-CXKBSNDASA-N
SMILES： CCCCC[C@H]1CCCCCCCCCC(=O)O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC[C@H]2O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](O)[C@H](O)[C@@H](C)O[C@H]4O1)[C@@H]3O[C@@H]1O[C@@H](C)[C@H](OC(=O)/C(=C/C)/C)[C@@H](OC(=O)[C@@H](C)[C@H](C)O)[C@H]1O)[C@H](O)[C@@H](OC(=O)[C@@H](C)CC)[C@@H]2OC(=O)[C@@H](C)CC
Systematic name  (3)：
  • (11S)-11,1-[(2,6-ジデオキシ-β-D-グルコピラノース-1-O,2-ジイル)[2-O-[3-O-[(2S,3S)-2-メチル-3-ヒドロキシブチリル]-4-O-チグロイル-α-L-ラムノピラノシル]-3-デオキシ-β-D-グルコピラノース-1-O,3-ジイル][3-O,4-O-ビス[(2S)-2-メチルブチリル]-6-デオキシ-β-D-グルコピラノース-1-O,6-ジイル](β-D-グルコピラノース-1-O,2-O-ジイル)]ヘキサデカン-1-オン
  • (2S,3S,4S,5R,6S)-6-{[(1S,3S,4R,5R,7S,9R,10S,11S,12R,14R,16S,28R,29S,30S,31R,33R,36R,37R,38R,39R,41R)-4,10,11,29,30,39-ヘキサヒドロキシ-5,31-ビス(ヒドロキシメチル)-12-メチル-37,38-ビス({[(2S)-2-メチルブタノイル]オキシ})-26-オキソ-16-ペンチル-2,6,8,13,15,27,32,34,40-ノナオキサペンタシクロ[34.3.1.13,7.09,14.028,33]ヘンテトラコンタン-41-イル]オキシ}-5-ヒドロキシ-4-{[(2S,3S)-3-ヒドロキシ-2-メチルブタノイル]オキシ}-2-メチルオキサン-3-イル (2E)-2-メチルブタ-2-エノアート
  • (2S,3S,4S,5R,6S)-6-{[(1S,3S,4R,5R,7S,9R,10S,11S,12R,14R,16S,28R,29S,30S,31R,33R,36R,37R,38R,39R,41R)-4,10,11,29,30,39-hexahydroxy-5,31-bis(hydroxymethyl)-12-methyl-37,38-bis({[(2S)-2-methylbutanoyl]oxy})-26-oxo-16-pentyl-2,6,8,13,15,27,32,34,40-nonaoxapentacyclo[34.3.1.13,7.09,14.028,33]hentetracontan-41-yl]oxy}-5-hydroxy-4-{[(2S,3S)-3-hydroxy-2-methylbutanoyl]oxy}-2-methyloxan-3-yl (2E)-2-methylbut-2-enoate
Other name (3)：
  • (11S)-11,1-[(2,6-Dideoxy-β-D-glucopyranose-1-O,2-diyl)[2-O-[3-O-[(2S,3S)-2-methyl-3-hydroxybutyryl]-4-O-tigloyl-α-L-rhamnopyranosyl]-3-deoxy-β-D-glucopyranose-1-O,3-diyl][3-O,4-O-bis[(2S)-2-methylbutyryl]-6-deoxy-β-D-glucopyranose-1-O,6-diyl](β-D-glucopyranose-1-O,2-O-diyl)]hexadecane-1-one
  • カリソリンIII
  • Calysolin III
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