Chem
J-GLOBAL ID：200907038078314343   Nikkaji number：J1.198.890C

(21β)-6α,16,18α,28,31-Pentamethyl-13,14-didehydro-2,25-carbonyl-25-des(formyloxy)-1,2-secochlorothricolide

(21β)-6α,16,18α,28,31-ペンタメチル-13,14-ジデヒドロ-2,25-カルボニル-25-デス(ホルミルオキシ)-1,2-セコクロロトリコリド
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： C34H44O7
Molecular formula furigana： C34-H44-O7
Molecular weight： 564.719
InChI： InChI=1S/C34H44O7/c1-6-21-17-34-29(37)26(31(40)41-34)28(36)33(7-2)22(13-14-23-25(33)15-12-20(4)27(23)35)11-9-8-10-19(3)16-32(34,5)18-24(21)30(38)39/h8-9,13-14,16,18,20-23,25,27,35,37H,6-7,10-12,15,17H2,1-5H3,(H,38,39)/t20-,21-,22+,23-,25+,27-,32-,33+,34+/m0/s1
InChI key： VFKPTZVTVCZVOL-COKNWWIRSA-N
SMILES： CC[C@H]1C[C@@]23OC(=O)C(=C2O)C(=O)[C@]2(CC)[C@H](CC=CCC(=C[C@@]3(C)C=C1C(=O)O)C)C=C[C@@H]1[C@@H](O)[C@@H](C)CC[C@@H]21
Systematic name  (3)：
  • (21β)-6α,16,18α,28,31-ペンタメチル-13,14-ジデヒドロ-2,25-カルボニル-25-デス(ホルミルオキシ)-1,2-セコクロロトリコリド
  • (1S,3S,6S,13R,16S,17S,18S,21R,22R)-3,22-ジエチル-17,27-ジヒドロキシ-6,8,18-トリメチル-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-4,7,10,14,24(27)-ペンタエン-4-カルボン酸
  • (1S,3S,6S,13R,16S,17S,18S,21R,22R)-3,22-diethyl-17,27-dihydroxy-6,8,18-trimethyl-23,25-dioxo-26-oxapentacyclo[22.2.1.01,6.013,22.016,21]heptacosa-4,7,10,14,24(27)-pentaene-4-carboxylic acid
Other name (1)：
  • (21β)-6α,16,18α,28,31-Pentamethyl-13,14-didehydro-2,25-carbonyl-25-des(formyloxy)-1,2-secochlorothricolide
Thsaurus map：
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