Chem
J-GLOBAL ID：200907086130731505   Nikkaji number：J1.799.655J

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

6α-[[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]アセチル]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： C41H38N2O8S
Molecular formula furigana： C41-H38-N2-O8-S
Molecular weight： 718.820
InChI： InChI=1S/C41H38N2O8S/c1-40-13-12-25-24-6-3-21(44)15-26(24)28(18-27(25)30(40)10-11-37(40)48)34(47)19-42-39(52)43-20-2-7-31-29(14-20)38(49)51-41(31)32-8-4-22(45)16-35(32)50-36-17-23(46)5-9-33(36)41/h2-9,14-17,25,27-28,30,37,44-46,48H,10-13,18-19H2,1H3,(H2,42,43,52)/t25-,27-,28+,30+,37+,40+/m1/s1
InChI key： XNMHMWBOHWULPV-HUWBVHNMSA-N
SMILES： C[C@]12CC[C@H]3[C@@H](C[C@H](C(=O)CNC(=S)Nc4ccc5c(c4)C(=O)OC45c5ccc(O)cc5Oc5cc(O)ccc45)c4cc(O)ccc34)[C@@H]1CC[C@@H]2O
Systematic name  (3)：
  • 6α-[[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]アセチル]エストラ-1(10),2,4-トリエン-3,17β-ジオール
  • 3-{2-[(1S,3aS,3bR,5S,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-5-イル]-2-オキソエチル}-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-{2-[(1S,3aS,3bR,5S,9bS,11aS)-1,7-dihydroxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-5-yl]-2-oxoethyl}-1-{3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthen]-5-yl}thiourea
Other name (1)：
  • 6α-[[3-[3,6-Dihydroxy-3′-oxospiro[9H-xanthene-9,1′(3′H)-isobenzofuran]-5′-yl]thioureido]acetyl]estra-1(10),2,4-triene-3,17β-diol
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