Chem
J-GLOBAL ID:200907095596556559   Nikkaji number:J1.472.890B

[3-(Methoxycarbonyl)-4-[3-hydroxyestra-1(10),2,4-triene-17β-yloxy]-4-oxobutylidene]bisphosphonic acid

[3-(メトキシカルボニル)-4-[3-ヒドロキシエストラ-1(10),2,4-トリエン-17β-イルオキシ]-4-オキソブチリデン]ビスホスホン酸
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: C24H34O11P2
Molecular formula furigana: C24-H34-O11-P2
Molecular weight: 560.473
InChI: InChI=1S/C24H34O11P2/c1-24-10-9-16-15-6-4-14(25)11-13(15)3-5-17(16)19(24)7-8-20(24)35-23(27)18(22(26)34-2)12-21(36(28,29)30)37(31,32)33/h4,6,11,16-21,25H,3,5,7-10,12H2,1-2H3,(H2,28,29,30)(H2,31,32,33)/t16-,17-,18?,19+,20+,24+/m1/s1
InChI key: OAXYHQMDUMGTSH-TXRQEXAXSA-N
SMILES: COC(=O)C(CC(P(=O)(O)O)P(=O)(O)O)C(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C
Systematic name  (3):
  • [3-(メトキシカルボニル)-4-[3-ヒドロキシエストラ-1(10),2,4-トリエン-17β-イルオキシ]-4-オキソブチリデン]ビスホスホン酸
  • (4-{[(1S,3aS,3bR,9bS,11aS)-7-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]オキシ}-3-(メトキシカルボニル)-4-オキソ-1-ホスホノブチル)ホスホン酸
  • (4-{[(1S,3aS,3bR,9bS,11aS)-7-hydroxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]oxy}-3-(methoxycarbonyl)-4-oxo-1-phosphonobutyl)phosphonic acid
Other name (1):
  • [3-(Methoxycarbonyl)-4-[3-hydroxyestra-1(10),2,4-triene-17β-yloxy]-4-oxobutylidene]bisphosphonic acid
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