Chem
J-GLOBAL ID:200907026354319186   Nikkaji number:J1.443.097K

24-(Methylbenzylamino)-5β-cholane-3α,7α,12α-triol tris(4-aminobutyrate)

24-(メチルベンジルアミノ)-5β-コラン-3α,7α,12α-トリオールトリス(4-アミノブチラート)
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: C44H72N4O6
Molecular formula furigana: C44-H72-N4-O6
Molecular weight: 753.082
InChI: InChI=1S/C44H72N4O6/c1-30(12-11-25-48(4)29-31-13-6-5-7-14-31)34-18-19-35-42-36(28-38(44(34,35)3)54-41(51)17-10-24-47)43(2)21-20-33(52-39(49)15-8-22-45)26-32(43)27-37(42)53-40(50)16-9-23-46/h5-7,13-14,30,32-38,42H,8-12,15-29,45-47H2,1-4H3/t30-,32+,33-,34-,35+,36+,37-,38+,42+,43+,44-/m1/s1
InChI key: XCLDELSFMIVJQP-UDQXZUHGSA-N
SMILES: C[C@H](CCCN(C)Cc1ccccc1)[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)CCCN)[C@]12C)OC(=O)CCCN)OC(=O)CCCN
Systematic name  (3):
  • 24-(メチルベンジルアミノ)-5β-コラン-3α,7α,12α-トリオールトリス(4-アミノブチラート)
  • (1R,3aS,3bR,4R,5aS,7R,9aS,9bS,11S,11aR)-4,7-ビス[(4-アミノブタノイル)オキシ]-1-[(2R)-5-[ベンジル(メチル)アミノ]ペンタン-2-イル]-9a,11a-ジメチル-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 4-アミノブタノアート
  • (1R,3aS,3bR,4R,5aS,7R,9aS,9bS,11S,11aR)-4,7-bis[(4-aminobutanoyl)oxy]-1-[(2R)-5-[benzyl(methyl)amino]pentan-2-yl]-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-11-yl 4-aminobutanoate
Other name (1):
  • 24-(Methylbenzylamino)-5β-cholane-3α,7α,12α-triol tris(4-aminobutyrate)
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