Chem
J-GLOBAL ID：200907035453288445   Nikkaji number：J1.799.656H

17-[4-[3-[3,6-Dihydroxy-3′-oxospiro[9H-xanthene-9,1′(3′H)-isobenzofuran]-5′-yl]thioureido]-1-butynyl]estra-1(10),2,4-triene-3,17β-diol

17-[4-[3-[3,6-ジヒドロキシ-3′-オキソスピロ[9H-キサンテン-9,1′(3′H)-イソベンゾフラン]-5′-イル]チオウレイド]-1-ブチニル]エストラ-1(10),2,4-トリエン-3,17β-ジオール
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： C43H40N2O7S
Molecular formula furigana： C43-H40-N2-O7-S
Molecular weight： 728.860
InChI： InChI=1S/C43H40N2O7S/c1-41-17-14-30-29-10-6-26(46)20-24(29)4-9-31(30)33(41)15-18-42(41,50)16-2-3-19-44-40(53)45-25-5-11-34-32(21-25)39(49)52-43(34)35-12-7-27(47)22-37(35)51-38-23-28(48)8-13-36(38)43/h5-8,10-13,20-23,30-31,33,46-48,50H,3-4,9,14-15,17-19H2,1H3,(H2,44,45,53)/t30-,31-,33+,41+,42+/m1/s1
InChI key： SAKWINAOAHMRLC-GGKFFREBSA-N
SMILES： C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)C#CCCNC(=S)Nc1ccc2c(c1)C(=O)OC12c2ccc(O)cc2Oc2cc(O)ccc12
Systematic name  (3)：
  • 17-[4-[3-[3,6-ジヒドロキシ-3′-オキソスピロ[9H-キサンテン-9,1′(3′H)-イソベンゾフラン]-5′-イル]チオウレイド]-1-ブチニル]エストラ-1(10),2,4-トリエン-3,17β-ジオール
  • 3-{4-[(1S,3aS,3bR,9bS,11aS)-1,7-ジヒドロキシ-11a-メチル-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-シクロペンタ[a]フェナントレン-1-イル]ブタ-3-イン-1-イル}-1-{3',6'-ジヒドロキシ-3-オキソ-3H-スピロ[2-ベンゾフラン-1,9'-キサンテン]-5-イル}チオ尿素
  • 3-{4-[(1S,3aS,3bR,9bS,11aS)-1,7-dihydroxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]but-3-yn-1-yl}-1-{3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthen]-5-yl}thiourea
Other name (1)：
  • 17-[4-[3-[3,6-Dihydroxy-3′-oxospiro[9H-xanthene-9,1′(3′H)-isobenzofuran]-5′-yl]thioureido]-1-butynyl]estra-1(10),2,4-triene-3,17β-diol
Thsaurus map：
Thesaurus Map

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