Chem
J-GLOBAL ID：200907079176777740   Nikkaji number：J2.421.704C

2-Pyridinecarboxylic acid 3-oxocholesta-4-ene-7α-yl ester

2-ピリジンカルボン酸3-オキソコレスタ-4-エン-7α-イル
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： C33H47NO3
Molecular formula furigana： C33-H47-N-O3
Molecular weight： 505.743
InChI： InChI=1S/C33H47NO3/c1-21(2)9-8-10-22(3)25-12-13-26-30-27(15-17-33(25,26)5)32(4)16-14-24(35)19-23(32)20-29(30)37-31(36)28-11-6-7-18-34-28/h6-7,11,18-19,21-22,25-27,29-30H,8-10,12-17,20H2,1-5H3/t22-,25-,26+,27+,29-,30+,32+,33-/m1/s1
InChI key： LSNITAVNXGLKLD-UMGGGECCSA-N
SMILES： CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)c1ccccn1
Systematic name  (3)：
  • 2-ピリジンカルボン酸3-オキソコレスタ-4-エン-7α-イル
  • (1R,3aS,3bS,4R,9aR,9bS,11aR)-9a,11a-ジメチル-1-[(2R)-6-メチルヘプタン-2-イル]-7-オキソ-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-シクロペンタ[a]フェナントレン-4-イル ピリジン-2-カルボキシラート
  • (1R,3aS,3bS,4R,9aR,9bS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-4-yl pyridine-2-carboxylate
Other name (1)：
  • 2-Pyridinecarboxylic acid 3-oxocholesta-4-ene-7α-yl ester
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