Chem
J-GLOBAL ID:200907051663139324   Nikkaji number:J1.830.041I

3β-[[(2R)-2-Amino-3-(2-pyridyldithio)propanoyl]oxy]chola-5-ene-24-oic acid 6-[3β-[[(2R)-2-amino-3-mercaptopropanoyl]oxy]-24-oxochola-5-ene-24-yloxy]-2,4-hexadiynyl ester

3β-[[(2R)-2-アミノ-3-(2-ピリジルジチオ)プロパノイル]オキシ]コラ-5-エン-24-酸6-[3β-[[(2R)-2-アミノ-3-メルカプトプロパノイル]オキシ]-24-オキソコラ-5-エン-24-イルオキシ]-2,4-ヘキサジイニル
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: C65H91N3O8S3
Molecular formula furigana: C65-H91-N3-O8-S3
Molecular weight: 1138.640
InChI: InChI=1S/C65H91N3O8S3/c1-41(49-20-22-51-47-18-16-43-37-45(75-60(71)55(66)39-77)26-30-62(43,3)53(47)28-32-64(49,51)5)14-24-58(69)73-35-11-7-8-12-36-74-59(70)25-15-42(2)50-21-23-52-48-19-17-44-38-46(27-31-63(44,4)54(48)29-33-65(50,52)6)76-61(72)56(67)40-78-79-57-13-9-10-34-68-57/h9-10,13,16-17,34,41-42,45-56,77H,14-15,18-33,35-40,66-67H2,1-6H3/t41-,42-,45+,46+,47+,48+,49-,50-,51+,52+,53+,54+,55+,56+,62+,63+,64-,65-/m1/s1
InChI key: DTMPPSYCJJNCTN-FZQMHFHASA-N
SMILES: C[C@H](CCC(=O)OCC#CC#CCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)[C@@H](N)CSSc1ccccn1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)[C@@H](N)CS
Systematic name  (3):
  • 3β-[[(2R)-2-アミノ-3-(2-ピリジルジチオ)プロパノイル]オキシ]コラ-5-エン-24-酸6-[3β-[[(2R)-2-アミノ-3-メルカプトプロパノイル]オキシ]-24-オキソコラ-5-エン-24-イルオキシ]-2,4-ヘキサジイニル
  • 6-{[(4R)-4-[(1R,3aS,3bS,7S,9aR,9bS,11aR)-7-{[(2R)-2-アミノ-3-スルファニルプロパノイル]オキシ}-9a,11a-ジメチル-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-シクロペンタ[a]フェナントレン-1-イル]ペンタノイル]オキシ}ヘキサ-2,4-ジイン-1-イル (4R)-4-[(1R,3aS,3bS,7S,9aR,9bS,11aR)-7-{[(2R)-2-アミノ-3-(ピリジン-2-イルジスルファニル)プロパノイル]オキシ}-9a,11a-ジメチル-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-シクロペンタ[a]フェナントレン-1-イル]ペンタノアート
  • 6-{[(4R)-4-[(1R,3aS,3bS,7S,9aR,9bS,11aR)-7-{[(2R)-2-amino-3-sulfanylpropanoyl]oxy}-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]pentanoyl]oxy}hexa-2,4-diyn-1-yl (4R)-4-[(1R,3aS,3bS,7S,9aR,9bS,11aR)-7-{[(2R)-2-amino-3-(pyridin-2-yldisulfanyl)propanoyl]oxy}-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]pentanoate
Other name (1):
  • 3β-[[(2R)-2-Amino-3-(2-pyridyldithio)propanoyl]oxy]chola-5-ene-24-oic acid 6-[3β-[[(2R)-2-amino-3-mercaptopropanoyl]oxy]-24-oxochola-5-ene-24-yloxy]-2,4-hexadiynyl ester
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