Chem
J-GLOBAL ID:200907050219789383
Nikkaji number:J870.004D
(25R)-3β-[4-O-[6-O-[(2-Fluorophenyl)carbamoyl]-β-D-glucopyranosyl]-6-O-[(2-fluorophenyl)carbamoyl]-β-D-glucopyranosyloxy]-5α-spirostan-11-one
(25R)-3β-[4-O-[6-O-[(2-フルオロフェニル)カルバモイル]-β-D-グルコピラノシル]-6-O-[(2-フルオロフェニル)カルバモイル]-β-D-グルコピラノシルオキシ]-5α-スピロスタン-11-オン
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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:
C53 H70 F2 N2 O16
Molecular formula furigana:
C53-H70-F2-N2-O16
Molecular weight:
1029.137
InChI:
InChI=1S/C53H70F2N2O16/c1-25-15-18-53(68-22-25)26(2)39-36(73-53)20-30-29-14-13-27-19-28(16-17-51(27,3)40(29)35(58)21-52(30,39)4)69-47-45(63)43(61)46(38(71-47)24-67-50(65)57-34-12-8-6-10-32(34)55)72-48-44(62)42(60)41(59)37(70-48)23-66-49(64)56-33-11-7-5-9-31(33)54/h5-12,25-30,36-48,59-63H,13-24H2,1-4H3,(H,56,64)(H,57,65)/t25-,26+,27+,28+,29+,30+,36+,37-,38-,39+,40-,41-,42+,43-,44-,45-,46-,47-,48+,51+,52+,53-/m1/s1
InChI key:
PUCHMYIZQGQBIE-JVGURGPDSA-N
SMILES:
C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@H](CC[C@]5(C)[C@H]4C(=O)C[C@]23C)O[C@@H]2O[C@H](COC(=O)Nc3ccccc3F)[C@@H](O[C@@H]3O[C@H](COC(=O)Nc4ccccc4F)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)O[C@@]21CC[C@@H](C)CO2
Systematic name (3):
(25R)-3β-[4-O-[6-O-[(2-フルオロフェニル)カルバモイル]-β-D-グルコピラノシル]-6-O-[(2-フルオロフェニル)カルバモイル]-β-D-グルコピラノシルオキシ]-5α-スピロスタン-11-オン
[(2R,3S,4R,5R,6R)-3-{[(2S,3R,4S,5S,6R)-6-({[(2-フルオロフェニル)カルバモイル]オキシ}メチル)-3,4,5-トリヒドロキシオキサン-2-イル]オキシ}-4,5-ジヒドロキシ-6-[(1'S,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'S,16'S,18'S)-5,7',9',13'-テトラメチル-5'-オキサスピロ[オキサン-2,6'-ペンタシクロ[10.8.0.02,9 .04,8 .013,18 ]イコサン]-11'-オネオキシ]オキサン-2-イル]メチル N-(2-フルオロフェニル)カルバマート
[(2R,3S,4R,5R,6R)-3-{[(2S,3R,4S,5S,6R)-6-({[(2-fluorophenyl)carbamoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5-dihydroxy-6-[(1'S,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'S,16'S,18'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,9 .04,8 .013,18 ]icosan]-11'-oneoxy]oxan-2-yl]methyl N-(2-fluorophenyl)carbamate
Other name (1):
(25R)-3β-[4-O-[6-O-[(2-Fluorophenyl)carbamoyl]-β-D-glucopyranosyl]-6-O-[(2-fluorophenyl)carbamoyl]-β-D-glucopyranosyloxy]-5α-spirostan-11-one
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