Chem
J-GLOBAL ID:200907026019050970   Nikkaji number:J2.299.867F

3α-(D-α-Aspartyloxy)-5β-cholane-24-oic acid

3α-(D-α-アスパルチルオキシ)-5β-コラン-24-酸
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: C28H45NO6
Molecular formula furigana: C28-H45-N-O6
Molecular weight: 491.669
InChI: InChI=1S/C28H45NO6/c1-16(4-9-24(30)31)20-7-8-21-19-6-5-17-14-18(35-26(34)23(29)15-25(32)33)10-12-27(17,2)22(19)11-13-28(20,21)3/h16-23H,4-15,29H2,1-3H3,(H,30,31)(H,32,33)/t16-,17-,18-,19+,20-,21+,22+,23-,27+,28-/m1/s1
InChI key: NUUCRVJEHQBAKP-GCHQISOYSA-N
SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)[C@H](N)CC(=O)O
Systematic name  (3):
  • 3α-(D-α-アスパルチルオキシ)-5β-コラン-24-酸
  • (4R)-4-[(1R,3aS,3bR,5aR,7R,9aS,9bS,11aR)-7-{[(2R)-2-アミノ-3-カルボキシプロパノイル]オキシ}-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-1-イル]ペンタン酸
  • (4R)-4-[(1R,3aS,3bR,5aR,7R,9aS,9bS,11aR)-7-{[(2R)-2-amino-3-carboxypropanoyl]oxy}-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoic acid
Other name (1):
  • 3α-(D-α-Aspartyloxy)-5β-cholane-24-oic acid
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