Chem
J-GLOBAL ID:200907016963070776   Nikkaji number:J354.418D

Emestrin

エメストリン
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: C27H22N2O10S2
Molecular formula furigana: C27-H22-N2-O10-S2
Molecular weight: 598.600
InChI: InChI=1S/C27H22N2O10S2/c1-28-24(34)27-22(32)14-11-37-8-7-17-20(14)29(27)25(35)26(28,40-41-27)21(31)12-3-5-15(30)18(9-12)38-19-10-13(23(33)39-17)4-6-16(19)36-2/h3-11,17,20-22,30-32H,1-2H3/t17-,20-,21-,22+,26+,27+/m0/s1
InChI key: UWWYWUMDYAWTKK-YITDFDIYSA-N
SMILES: COc1ccc2cc1Oc1cc(ccc1O)[C@H](O)[C@@]13SS[C@]4([C@H](O)C5=COC=C[C@H](OC2=O)[C@H]5N4C1=O)C(=O)N3C
Systematic name  (3):
  • エメストリン
  • (1R,3S,9S,23S,24R,32R)-19,23,32-トリヒドロキシ-15-メトキシ-28-メチル-6,10,17-トリオキサ-25,26-ジチア-2,28-ジアザヘプタシクロ[22.2.2.11,4.12,24.112,16.118,22.03,9]ドトリアコンタ-4,7,12,14,16(31),18(30),19,21-オクタエン-11,27,29-トリオン
  • (1R,3S,9S,23S,24R,32R)-19,23,32-trihydroxy-15-methoxy-28-methyl-6,10,17-trioxa-25,26-dithia-2,28-diazaheptacyclo[22.2.2.11,4.12,24.112,16.118,22.03,9]dotriaconta-4,7,12,14,16(31),18(30),19,21-octaene-11,27,29-trione
Other name (2):
  • Emestrine
  • Emestrin
CAS registry number: 97816-62-1
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