Chem
J-GLOBAL ID:200907050990851872   Nikkaji number:J605.998H

(3S)-3,17-Epoxyvobasan-22-oic acid 2,2,2-trichloroethyl ester

(3S)-3,17-エポキシボバサン-22-酸2,2,2-トリクロロエチル
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: C22H23Cl3N2O3
Molecular formula furigana: C22-H23-CL3-N2-O3
Molecular weight: 469.790
InChI: InChI=1S/C22H23Cl3N2O3/c1-2-12-9-27(21(28)30-11-22(23,24)25)18-7-15-13-5-3-4-6-17(13)26-20(15)19-8-14(12)16(18)10-29-19/h2-6,14,16,18-19,26H,7-11H2,1H3/b12-2-/t14-,16-,18-,19-/m0/s1
InChI key: GWBYQQLNZBVEJP-ZRFZCNNTSA-N
SMILES: C/C=C\1/CN([C@H]2Cc3c([nH]c4ccccc34)[C@@H]3C[C@@H]1[C@@H]2CO3)C(=O)OCC(Cl)(Cl)Cl
Systematic name  (3):
  • (3S)-3,17-エポキシボバサン-22-酸2,2,2-トリクロロエチル
  • 2,2,2-トリクロロエチル (1S,12S,15E,16R,17S)-15-エチリデン-19-オキサ-3,13-ジアザペンタシクロ[14.3.1.02,10.04,9.012,17]イコサ-2(10),4,6,8-テトラエン-13-カルボキシラート
  • 2,2,2-trichloroethyl (1S,12S,15E,16R,17S)-15-ethylidene-19-oxa-3,13-diazapentacyclo[14.3.1.02,10.04,9.012,17]icosa-2(10),4,6,8-tetraene-13-carboxylate
Other name (1):
  • (3S)-3,17-Epoxyvobasan-22-oic acid 2,2,2-trichloroethyl ester
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