Chem
J-GLOBAL ID：200907042561641050   Nikkaji number：J19.171J

Vespertilin

ベスペルチリン
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： C22H32O3
Molecular formula furigana： C22-H32-O3
Molecular weight： 344.495
InChI： InChI=1S/C22H32O3/c1-12-19-18(25-20(12)24)11-17-15-5-4-13-10-14(23)6-8-21(13,2)16(15)7-9-22(17,19)3/h4,12,14-19,23H,5-11H2,1-3H3/t12-,14-,15+,16-,17-,18-,19-,21-,22-/m0/s1
InChI key： NROZBIHZZUIGDJ-VEVNUCLGSA-N
SMILES： C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)OC1=O
Systematic name  (3)：
  • (20S)-3β,16β-ジヒドロキシプレグナ-5-エン-20-カルボン酸γ-ラクトン
  • (1S,2S,4S,7S,8R,9S,12S,13R,16S)-16-ヒドロキシ-7,9,13-トリメチル-5-オキサペンタシクロ[10.8.0.02,9.04,8.013,18]イコサ-18-エン-6-オン
  • (1S,2S,4S,7S,8R,9S,12S,13R,16S)-16-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-one
Other name (3)：
  • ベスペルチリン
  • Vespertilin
  • (20S)-3β,16β-Dihydroxypregn-5-ene-20-carboxylic acid γ-lactone
CAS registry number： 33282-87-0
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