Chem
J-GLOBAL ID：200907006053979554   Nikkaji number：J2.102.954H

Phragmalin

フラグマリン
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： C29H36O11
Molecular formula furigana： C29-H36-O11
Molecular weight： 560.596
InChI： InChI=1S/C29H36O11/c1-22-7-8-26-24(3)15(10-17(30)35-5)23(2)13-27(24)28(34,20(23)32)21(33)29(26,40-25(4,38-26)39-27)16(22)11-18(31)37-19(22)14-6-9-36-12-14/h6,9,12,15-16,19-21,32-34H,7-8,10-11,13H2,1-5H3/t15-,16+,19-,20-,21+,22+,23+,24-,25+,26-,27+,28-,29+/m0/s1
InChI key： QDFZXCJOLDCPPR-ZSEUTKSASA-N
SMILES： COC(=O)C[C@H]1[C@@]2(C)C[C@]34O[C@@]5(C)O[C@@]6(CC[C@]7(C)[C@@H](CC(=O)O[C@H]7c7ccoc7)[C@@]6(O5)[C@H](O)[C@@]3(O)[C@H]2O)[C@]14C
Systematic name  (3)：
  • (1R,4aR,4bR,6S,7aR,8S,9S,10R,11S,11aR,11bS,13aR,16R)-1-(3-フラニル)-3,4,4a,9,10,11,11a,12,13,13a-デカヒドロ-8,9,16-トリヒドロキシ-6,10,11a,13a-テトラメチル-3-オキソ-8H-6,11b-エポキシ-4b,8:7a,10-ジメタノ-1H-2-ベンゾピラノ[5,6-d][1,3]ベンゾジオキセピン-11-酢酸メチル
  • メチル 2-[(1R,2R,6R,7R,10S,12S,14R,15R,16S,17R,18S,19S,20R)-6-(フラン-3-イル)-18,19,20-トリヒドロキシ-7,12,15,17-テトラメチル-4-オキソ-5,11,13,21-テトラオキサヘプタシクロ[10.8.1.114,17.01,10.02,7.010,15.014,19]ドコサン-16-イル]アセタート
  • methyl 2-[(1R,2R,6R,7R,10S,12S,14R,15R,16S,17R,18S,19S,20R)-6-(furan-3-yl)-18,19,20-trihydroxy-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-16-yl]acetate
Other name (3)：
  • (1R,4aR,4bR,6S,7aR,8S,9S,10R,11S,11aR,11bS,13aR,16R)-1-(3-Furanyl)-3,4,4a,9,10,11,11a,12,13,13a-decahydro-8,9,16-trihydroxy-6,10,11a,13a-tetramethyl-3-oxo-8H-6,11b-epoxy-4b,8:7a,10-dimethano-1H-2-benzopyrano[5,6-d][1,3]benzodioxepin-11-acetic acid methyl ester
  • フラグマリン
  • Phragmalin
CAS registry number： 35183-64-3
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