Chem
J-GLOBAL ID：200907018615251590
Nikkaji number：J1.550.433A
(2S)-2α,19-Bis(methoxymethoxy)-6β,18aα-dihydroxy-6-(hydroxymethyl)-7β-(4-methoxybenzyloxy)-12α-(tert-butoxycarbonylamino)-15-chloro-18α-ethynyl-13,16-etheno-4,5-didehydro-1,2,7,8,11,12,18,18a-octahydro-6H,10H-9,17-dioxacyclopentacycloheptadecene-10-one
tert-ブチル N-[(3R,4R,6S,11S,12S,17S)-20-クロロ-3-エチニル-4,11-ジヒドロキシ-11-(ヒドロキシメチル)-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]-15-オキソ-2,14-ジオキサトリシクロ[16.2.2.04,8]ドコサ-1(20),7,18,21-テトラエン-9-イン-17-イル]カルバマート
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
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
Molecular formula： C40H48ClNO14
Molecular formula furigana： C40-H48-CL-N-O14
Molecular weight： 802.270
InChI：
InChI=1S/C40H48ClNO14/c1-8-33-40(47)19-29(53-23-48-5)17-27(40)13-14-39(46,22-43)34(51-20-25-9-11-28(50-7)12-10-25)21-52-35(44)18-31(42-37(45)56-38(2,3)4)26-15-30(41)36(55-33)32(16-26)54-24-49-6/h1,9-12,15-17,29,31,33-34,43,46-47H,18-24H2,2-7H3,(H,42,45)/t29-,31+,33-,34+,39+,40-/m1/s1
InChI key：
FYAMBSUGXCPLGM-UVXLRVTQSA-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@@](O)(CO)C#CC2=C1)NC(=O)OC(C)(C)C)C#C
Systematic name (3)：
- (2S)-2α,19-ビス(メトキシメトキシ)-6β,18aα-ジヒドロキシ-6-(ヒドロキシメチル)-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-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-6H,10H-9,17-ジオキサシクロペンタシクロヘプタデセン-10-オン
- tert-ブチル N-[(3R,4R,6S,11S,12S,17S)-20-クロロ-3-エチニル-4,11-ジヒドロキシ-11-(ヒドロキシメチル)-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]-15-オキソ-2,14-ジオキサトリシクロ[16.2.2.04,8]ドコサ-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-[(3R,4R,6S,11S,12S,17S)-20-chloro-3-ethynyl-4,11-dihydroxy-11-(hydroxymethyl)-6,21-bis(methoxymethoxy)-12-[(4-methoxyphenyl)methoxy]-15-oxo-2,14-dioxatricyclo[16.2.2.04,8]docosa-1(20),7,18,21-tetraen-9-yn-17-yl]carbamate
- (2S)-2α,19-Bis(methoxymethoxy)-6β,18aα-dihydroxy-6-(hydroxymethyl)-7β-(4-methoxybenzyloxy)-12α-(tert-butoxycarbonylamino)-15-chloro-18α-ethynyl-13,16-etheno-4,5-didehydro-1,2,7,8,11,12,18,18a-octahydro-6H,10H-9,17-dioxacyclopentacycloheptadecene-10-one
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