Chem
J-GLOBAL ID：200907038634940461   Nikkaji number：J1.801.591I

3-Methoxy-7α-[13-oxo-13-[4-(phenylethynyl)phenyl]-11-tridecenyl]-5′,5′-dimethylspiro[estra-1(10),2,4-triene-17,2′-[1,3]dioxane]-6-one

3-メトキシ-7α-[13-オキソ-13-[4-(フェニルエチニル)フェニル]-11-トリデセニル]-5′,5′-ジメチルスピロ[エストラ-1(10),2,4-トリエン-17,2′-[1,3]ジオキサン]-6-オン
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： C51H62O5
Molecular formula furigana： C51-H62-O5
Molecular weight： 755.052
InChI： InChI=1S/C51H62O5/c1-49(2)35-55-51(56-36-49)33-31-45-47-42(30-32-50(45,51)3)41-29-28-40(54-4)34-44(41)48(53)43(47)20-16-11-9-7-5-6-8-10-12-17-21-46(52)39-26-24-38(25-27-39)23-22-37-18-14-13-15-19-37/h13-15,17-19,21,24-29,34,42-43,45,47H,5-12,16,20,30-33,35-36H2,1-4H3/t42-,43+,45+,47+,50+/m1/s1
InChI key： LANNRKMBIITDPE-OXJLNFDSSA-N
SMILES： COc1ccc2[C@H]3CC[C@@]4(C)[C@@H](CCC54OCC(C)(C)CO5)[C@@H]3[C@H](CCCCCCCCCCC=CC(=O)c3ccc(cc3)C#Cc3ccccc3)C(=O)c2c1
Systematic name  (3)：
  • 3-メトキシ-7α-[13-オキソ-13-[4-(フェニルエチニル)フェニル]-11-トリデセニル]-5′,5′-ジメチルスピロ[エストラ-1(10),2,4-トリエン-17,2′-[1,3]ジオキサン]-6-オン
  • (3aS,3bR,4S,9bS,11aS)-7-メトキシ-5',5',11a-トリメチル-4-{13-オキソ-13-[4-(2-フェニルエチニル)フェニル]トリデカ-11-エン-1-イル}-2,3,3a,3b,4,5,9b,10,11,11a-デカヒドロスピロ[シクロペンタ[a]フェナントレン-1,2'-[1,3]ジオキサン]-5-オン
  • (3aS,3bR,4S,9bS,11aS)-7-methoxy-5',5',11a-trimethyl-4-{13-oxo-13-[4-(2-phenylethynyl)phenyl]tridec-11-en-1-yl}-2,3,3a,3b,4,5,9b,10,11,11a-decahydrospiro[cyclopenta[a]phenanthrene-1,2'-[1,3]dioxan]-5-one
Other name (1)：
  • 3-Methoxy-7α-[13-oxo-13-[4-(phenylethynyl)phenyl]-11-tridecenyl]-5′,5′-dimethylspiro[estra-1(10),2,4-triene-17,2′-[1,3]dioxane]-6-one
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