Chem
J-GLOBAL ID:200907024336289803   Nikkaji number:J2.207.040A

(25E)-26-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolane-2-yl)-3α,7α,12α-triacetoxy-27-nor-5β-cholesta-25-ene-24-one

(25E)-26-(4,4,5,5-テトラメチル-1,3,2-ジオキサボロラン-2-イル)-3α,7α,12α-トリアセトキシ-27-ノル-5β-コレスタ-25-エン-24-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: C38H59BO9
Molecular formula furigana: C38-H59-B-O9
Molecular weight: 670.690
InChI: InChI=1S/C38H59BO9/c1-22(11-12-27(43)16-18-39-47-35(5,6)36(7,8)48-39)29-13-14-30-34-31(21-33(38(29,30)10)46-25(4)42)37(9)17-15-28(44-23(2)40)19-26(37)20-32(34)45-24(3)41/h16,18,22,26,28-34H,11-15,17,19-21H2,1-10H3/b18-16+/t22-,26+,28-,29-,30+,31+,32-,33+,34+,37+,38-/m1/s1
InChI key: JKMYPOJSTNWWKW-IDUQWDAWSA-N
SMILES: C[C@H](CCC(=O)/C=C/B1OC(C)(C)C(C)(C)O1)[C@H]1CC[C@H]2[C@@H]3[C@@H](C[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3C[C@H](OC(=O)C)[C@]12C)OC(=O)C)OC(=O)C
Systematic name  (3):
  • (25E)-26-(4,4,5,5-テトラメチル-1,3,2-ジオキサボロラン-2-イル)-3α,7α,12α-トリアセトキシ-27-ノル-5β-コレスタ-25-エン-24-オン
  • (1R,3aS,3bR,4R,5aS,7R,9aS,9bS,11S,11aR)-4,7-ビス(アセチルオキシ)-9a,11a-ジメチル-1-[(2R,6E)-5-オキソ-7-(4,4,5,5-テトラメチル-1,3,2-ジオキサボロラン-2-イル)ヘプタ-6-エン-2-イル]-ヘキサデカヒドロ-1H-シクロペンタ[a]フェナントレン-11-イル アセタート
  • (1R,3aS,3bR,4R,5aS,7R,9aS,9bS,11S,11aR)-4,7-bis(acetyloxy)-9a,11a-dimethyl-1-[(2R,6E)-5-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-6-en-2-yl]-hexadecahydro-1H-cyclopenta[a]phenanthren-11-yl acetate
Other name (1):
  • (25E)-26-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolane-2-yl)-3α,7α,12α-triacetoxy-27-nor-5β-cholesta-25-ene-24-one
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