Chem
J-GLOBAL ID：200907065875183049   Nikkaji number：J2.657.871J

(1R,3R,6R,7E,9R,10S,12Z,14R,15R,18S,20R,23R,25S,27R)-9,12,20-Trimethyl-15,20-dihydroxy-24-methylene-25-[(1S,3S,4S,5R,8S)-1-hydroxy-3,5-dimethyl-4,8:8,12-diepoxydodecane-1-yl]-3,27-ethano-3,6:10,14:14,18-triepoxy-2,22,26-trioxabicyclo[21.4.0]heptacosane-7,12-diene-21-one

(1R,3R,6R,7E,9R,10S,12Z,14R,15R,18S,20R,23R,25S,27R)-9,12,20-トリメチル-15,20-ジヒドロキシ-24-メチレン-25-[(1S,3S,4S,5R,8S)-1-ヒドロキシ-3,5-ジメチル-4,8:8,12-ジエポキシドデカン-1-イル]-3,27-エタノ-3,6:10,14:14,18-トリエポキシ-2,22,26-トリオキサビシクロ[21.4.0]ヘプタコサン-7,12-ジエン-21-オン
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： C44H66O12
Molecular formula furigana： C44-H66-O12
Molecular weight： 787.000
InChI： InChI=1S/C44H66O12/c1-25-21-34-26(2)9-10-30-14-18-43(52-30)19-15-33-39(56-43)38(51-40(47)41(6,48)24-31-11-12-35(46)44(23-25,53-31)54-34)29(5)37(50-33)32(45)22-28(4)36-27(3)13-17-42(55-36)16-7-8-20-49-42/h9-10,23,26-28,30-39,45-46,48H,5,7-8,11-22,24H2,1-4,6H3/b10-9-/t26-,27-,28+,30+,31+,32+,33-,34+,35-,36+,37+,38-,39-,41-,42+,43-,44-/m1/s1
InChI key： NTIDFNKBDMEXRJ-ZKVIVFGFSA-N
SMILES： C[C@@H](C[C@H](O)[C@H]1O[C@@H]2CC[C@]34CC[C@@H](O3)/C=C\[C@@H](C)[C@@H]3CC(=C[C@@]5(O[C@@H](CC[C@H]5O)C[C@@](C)(O)C(=O)O[C@@H]([C@@H]2O4)C1=C)O3)C)[C@H]1O[C@@]2(CCCCO2)CC[C@H]1C
Systematic name  (3)：
  • (1R,3R,6R,7E,9R,10S,12Z,14R,15R,18S,20R,23R,25S,27R)-9,12,20-トリメチル-15,20-ジヒドロキシ-24-メチレン-25-[(1S,3S,4S,5R,8S)-1-ヒドロキシ-3,5-ジメチル-4,8:8,12-ジエポキシドデカン-1-イル]-3,27-エタノ-3,6:10,14:14,18-トリエポキシ-2,22,26-トリオキサビシクロ[21.4.0]ヘプタコサン-7,12-ジエン-21-オン
  • (1R,4R,5Z,7R,8S,12R,13R,16S,18R,21R,23S,25R,29R)-13,18-ジヒドロキシ-23-[(1S,3S)-1-ヒドロキシ-3-[(2S,3R,6S)-3-メチル-1,7-ジオキサスピロ[5.5]ウンデカン-2-イル]ブチル]-7,10,18-トリメチル-22-メチリデン-20,24,28,30,31,32-ヘキサオキサヘキサシクロ[19.6.2.11,4.18,12.112,16.025,29]ドトリアコンタ-5,10-ジエン-19-オン
  • (1R,4R,5Z,7R,8S,12R,13R,16S,18R,21R,23S,25R,29R)-13,18-dihydroxy-23-[(1S,3S)-1-hydroxy-3-[(2S,3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]butyl]-7,10,18-trimethyl-22-methylidene-20,24,28,30,31,32-hexaoxahexacyclo[19.6.2.11,4.18,12.112,16.025,29]dotriaconta-5,10-dien-19-one
Other name (1)：
  • (1R,3R,6R,7E,9R,10S,12Z,14R,15R,18S,20R,23R,25S,27R)-9,12,20-Trimethyl-15,20-dihydroxy-24-methylene-25-[(1S,3S,4S,5R,8S)-1-hydroxy-3,5-dimethyl-4,8:8,12-diepoxydodecane-1-yl]-3,27-ethano-3,6:10,14:14,18-triepoxy-2,22,26-trioxabicyclo[21.4.0]heptacosane-7,12-diene-21-one
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