Chem
J-GLOBAL ID：201807000924467290   Nikkaji number：J3.706.861F

DeplelidesB

デプレリドB
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： C72H114O29S
Molecular formula furigana： C72-H114-O29-S
Molecular weight： 1475.740
InChI： InChI=1S/C72H114O29S/c1-12-49(64(86)42-22-24-50-51(27-42)54(80)26-36(5)60(50)82)71(89)97-56-33-59(95-41(10)67(56)94-11)96-55(13-2)37(6)62(84)38(7)63(85)39(8)65-40(9)66-68(99-66)52(78)19-15-18-44(74)28-46(76)29-47(77)30-48-32-57(101-102(91,92)93)69(87)72(90,100-48)70(88)61(83)35(4)20-23-43(73)16-14-17-45(75)31-53(79)34(3)21-25-58(81)98-65/h21-22,24-27,34-35,37-41,43-49,52-53,55-57,59,61-69,73-79,83-87,90H,12-20,23,28-33H2,1-11H3,(H,91,92,93)/b25-21-/t34-,35+,37-,38+,39-,40+,41+,43+,44-,45+,46-,47+,48+,49+,52?,53+,55-,56+,57-,59-,61-,62-,63-,64+,65+,66-,67+,68-,69+,72+/m0/s1
InChI key： BUNYTALFCDFGEF-LJDQJYHYSA-N
SMILES： CC[C@H](O[C@H]1C[C@@H](OC(=O)[C@H](CC)[C@H](O)c2ccc3C(=O)C(=CC(=O)c3c2)C)[C@H](OC)[C@@H](C)O1)[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H]1OC(=O)/C=C\[C@H](C)[C@H](O)C[C@H](O)CCC[C@@H](O)CC[C@@H](C)[C@H](O)C(=O)[C@]2(O)O[C@@H](C[C@H](OS(=O)(=O)O)[C@H]2O)C[C@H](O)C[C@@H](O)C[C@@H](O)CCCC(O)[C@@H]2O[C@H]2[C@@H]1C
Systematic name  (3)：
  • 硫酸((1R,3R,5S,7S,12S,13S,14R,15R,20S,21R,23R,27R,30R,31S,33R,34R,35S,18E)-3,5,7,11,21,23,27,31,33,34-デカヒドロキシ-12,13-エポキシ-14,20,30-トリメチル-17,32-ジオキソ-15-((2S,3S,4R,5R,6R,7S)-3,5-ジヒドロキシ-4,6-ジメチル-7-(((2R,3R,4R,6R)-2-メチル-3-メトキシ-4-(((2R,3S)-1-オキソ-2-エチル-3-ヒドロキシ-3-(1,4-ジオキソ-2-メチル-1,4-ジヒドロナフタレン-6-イル)プロパン-1-イル)オキシ)テトラヒドロ-2H-ピラン-6-イル)オキシ)ノナン-2-イル)-16,37-ジオキサビシクロ[31.3.1]ヘプタトリアコンタン-18-エン-35-イル)
  • [(1R,3R,5S,7S,12S,14S,15R,16R,19Z,21S,22R,24R,28R,31R,32S,34R,35R,36S)-16-[(2S,3S,4R,5R,6R,7S)-3,5-ジヒドロキシ-7-{[(2R,4R,5R,6R)-4-{[(2R)-2-[(S)-ヒドロキシ(6-メチル-5,8-ジオキソ-5,8-ジヒドロナフタレン-2-イル)メチル]ブタノイル]オキシ}-5-メトキシ-6-メチルオキサン-2-イル]オキシ}-4,6-ジメチルノナン-2-イル]-3,5,7,11,22,24,28,32,34,35-デカヒドロキシ-15,21,31-トリメチル-18,33-ジオキソ-13,17,38-トリオキサトリシクロ[32.3.1.012,14]オクタトリアコンタ-19-エン-36-イル]オキシダンスルホン酸
  • [(1R,3R,5S,7S,12S,14S,15R,16R,19Z,21S,22R,24R,28R,31R,32S,34R,35R,36S)-16-[(2S,3S,4R,5R,6R,7S)-3,5-dihydroxy-7-{[(2R,4R,5R,6R)-4-{[(2R)-2-[(S)-hydroxy(6-methyl-5,8-dioxo-5,8-dihydronaphthalen-2-yl)methyl]butanoyl]oxy}-5-methoxy-6-methyloxan-2-yl]oxy}-4,6-dimethylnonan-2-yl]-3,5,7,11,22,24,28,32,34,35-decahydroxy-15,21,31-trimethyl-18,33-dioxo-13,17,38-trioxatricyclo[32.3.1.012,14]octatriacont-19-en-36-yl]oxidanesulfonic acid
Other name (3)：
  • Sulfuric acid ((1R,3R,5S,7S,12S,13S,14R,15R,20S,21R,23R,27R,30R,31S,33R,34R,35S,18E)-3,5,7,11,21,23,27,31,33,34-decahydroxy-12,13-epoxy-14,20,30-trimethyl-17,32-dioxo-15-((2S,3S,4R,5R,6R,7S)-3,5-dihydroxy-4,6-dimethyl-7-(((2R,3R,4R,6R)-2-methyl-3-methoxy-4-(((2R,3S)-1-oxo-2-ethyl-3-hydroxy-3-(1,4-dioxo-2-methyl-1,4-dihydronaphthalene-6-yl)propane-1-yl)oxy)tetrahydro-2H-pyran-6-yl)oxy)nonane-2-yl)-16,37-dioxabicyclo[31.3.1]heptatriacontane-18-ene-35-yl) ester
  • DeplelidesB
  • デプレリドB
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