Chem
J-GLOBAL ID：200907021795946770   Nikkaji number：J2.349.486H

Brevenal

ブレベナール
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： C39H60O8
Molecular formula furigana： C39-H60-O8
Molecular weight： 656.901
InChI： InChI=1S/C39H60O8/c1-8-9-10-11-15-33-37(5,42)19-16-30-31(43-33)17-20-38(6)35(44-30)23-32-36(47-38)28(41)24-39(7)34(45-32)22-27(4)29(46-39)14-12-13-25(2)26(3)18-21-40/h8-10,13,18,21,27-36,41-42H,1,11-12,14-17,19-20,22-24H2,2-7H3/b10-9-,25-13+,26-18+/t27-,28-,29-,30+,31-,32+,33+,34-,35-,36-,37+,38+,39+/m0/s1
InChI key： JPBOABGEVHVPNM-KGIMXCGWSA-N
SMILES： C[C@H]1C[C@@H]2O[C@@H]3C[C@@H]4O[C@@H]5CC[C@@](C)(O)[C@@H](CC/C=C\C=C)O[C@H]5CC[C@@]4(C)O[C@H]3[C@@H](O)C[C@@]2(C)O[C@H]1CC/C=C(\C)/C(=C/C=O)/C
Systematic name  (3)：
  • (2E,4E,8S,9S,11S,12R,14S,15S,16R,18S,19R,22S,23R,26R,27R,30Z)-3,4,9,12,19,26-ヘキサメチル-14,26-ジヒドロキシ-8,12:11,16:15,19:18,23:22,27-ペンタエポキシ-2,4,30,32-トリトリアコンタテトラエナール
  • (2E,4E)-7-[(1S,3R,5S,7S,8S,10R,12S,13S,15R,18S,20R,21R,24R)-20-[(3Z)-ヘキサ-3,5-ジエン-1-イル]-12,21-ジヒドロキシ-7,10,15,21-テトラメチル-4,9,14,19,25-ペンタオキサペンタシクロ[13.10.0.03,13.05,10.018,24]ペンタコサン-8-イル]-3,4-ジメチルヘプタ-2,4-ジエナール
  • (2E,4E)-7-[(1S,3R,5S,7S,8S,10R,12S,13S,15R,18S,20R,21R,24R)-20-[(3Z)-hexa-3,5-dien-1-yl]-12,21-dihydroxy-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosan-8-yl]-3,4-dimethylhepta-2,4-dienal
Other name (3)：
  • (2E,4E,8S,9S,11S,12R,14S,15S,16R,18S,19R,22S,23R,26R,27R,30Z)-3,4,9,12,19,26-Hexamethyl-14,26-dihydroxy-8,12:11,16:15,19:18,23:22,27-pentaepoxy-2,4,30,32-tritriacontatetraenal
  • ブレベナール
  • Brevenal
CAS registry number： 776331-34-1
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