Chem
J-GLOBAL ID：200907000614947365   Nikkaji number：J1.550.439K

(2S,6S)-2α,19-Bis(methoxymethoxy)-2′,2′-dimethyl-7β-(4-methoxybenzyloxy)-12α-(tert-butoxycarbonylamino)-15-chloro-18α-ethynyl-18aα-hydroxy-13,16-etheno-4,5-didehydro-1,2,7,8,11,12,18,18a-octahydro-10H-9,17-dioxaspiro[cyclopentacycloheptadecene-6(9H),4′-[1,3]dioxolane]-10-one

(2S,6S)-2α,19-ビス(メトキシメトキシ)-2′,2′-ジメチル-7β-(4-メトキシベンジルオキシ)-12α-(tert-ブトキシカルボニルアミノ)-15-クロロ-18α-エチニル-18aα-ヒドロキシ-13,16-エテノ-4,5-ジデヒドロ-1,2,7,8,11,12,18,18a-オクタヒドロ-10H-9,17-ジオキサスピロ[シクロペンタシクロヘプタデセン-6(9H),4′-[1,3]ジオキソラン]-10-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： C43H52ClNO14
Molecular formula furigana： C43-H52-CL-N-O14
Molecular weight： 842.330
InChI： InChI=1S/C43H52ClNO14/c1-10-35-43(48)21-31(54-25-49-7)19-29(43)15-16-42(24-56-41(5,6)59-42)36(52-22-27-11-13-30(51-9)14-12-27)23-53-37(46)20-33(45-39(47)58-40(2,3)4)28-17-32(44)38(57-35)34(18-28)55-26-50-8/h1,11-14,17-19,31,33,35-36,48H,20-26H2,2-9H3,(H,45,47)/t31-,33+,35-,36+,42+,43-/m1/s1
InChI key： DDRZJXDHJNASHJ-YPLFNMMXSA-N
SMILES： COCO[C@H]1C[C@]2(O)[C@H](Oc3c(Cl)cc(cc3OCOC)[C@H](CC(=O)OC[C@H](OCc3ccc(OC)cc3)[C@@]3(COC(C)(C)O3)C#CC2=C1)NC(=O)OC(C)(C)C)C#C
Systematic name  (3)：
  • (2S,6S)-2α,19-ビス(メトキシメトキシ)-2′,2′-ジメチル-7β-(4-メトキシベンジルオキシ)-12α-(tert-ブトキシカルボニルアミノ)-15-クロロ-18α-エチニル-18aα-ヒドロキシ-13,16-エテノ-4,5-ジデヒドロ-1,2,7,8,11,12,18,18a-オクタヒドロ-10H-9,17-ジオキサスピロ[シクロペンタシクロヘプタデセン-6(9H),4′-[1,3]ジオキソラン]-10-オン
  • tert-ブチル N-[(2S,3'R,4'R,6'S,12'S,17'S)-20'-クロロ-3'-エチニル-4'-ヒドロキシ-6',21'-ビス(メトキシメトキシ)-12'-[(4-メトキシフェニル)メトキシ]-5,5-ジメチル-15'-オキソ-2',14'-ジオキサスピロ[1,4-ジオキソラン-2,11'-トリシクロ[16.2.2.04,8]ドコサン]-1'(20'),7',18',21'-テトラエン-9'-イン-17'-イル]カルバマート
  • tert-butyl N-[(2S,3'R,4'R,6'S,12'S,17'S)-20'-chloro-3'-ethynyl-4'-hydroxy-6',21'-bis(methoxymethoxy)-12'-[(4-methoxyphenyl)methoxy]-5,5-dimethyl-15'-oxo-2',14'-dioxaspiro[1,4-dioxolane-2,11'-tricyclo[16.2.2.04,8]docosane]-1'(20'),7',18',21'-tetraen-9'-yn-17'-yl]carbamate
Other name (1)：
  • (2S,6S)-2α,19-Bis(methoxymethoxy)-2′,2′-dimethyl-7β-(4-methoxybenzyloxy)-12α-(tert-butoxycarbonylamino)-15-chloro-18α-ethynyl-18aα-hydroxy-13,16-etheno-4,5-didehydro-1,2,7,8,11,12,18,18a-octahydro-10H-9,17-dioxaspiro[cyclopentacycloheptadecene-6(9H),4′-[1,3]dioxolane]-10-one
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