Chem
J-GLOBAL ID:200907041743119388   Nikkaji number:J1.726.096K

(2R,3S)-2-Hydroxy-3-(tert-butoxycarbonylamino)-3-phenylpropionic acid (2S)-1,7β-dihydroxy-2α-(3-chlorobenzoylamino)-4,10β-diacetoxy-9-oxo-5β,20-epoxytaxa-11-ene-13α-yl ester

(2R,3S)-2-ヒドロキシ-3-(tert-ブトキシカルボニルアミノ)-3-フェニルプロピオン酸(2S)-1,7β-ジヒドロキシ-2α-(3-クロロベンゾイルアミノ)-4,10β-ジアセトキシ-9-オキソ-5β,20-エポキシタキサ-11-エン-13α-イル
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: C45H55ClN2O14
Molecular formula furigana: C45-H55-CL-N2-O14
Molecular weight: 883.390
InChI: InChI=1S/C45H55ClN2O14/c1-22-28(60-39(55)33(52)32(25-14-11-10-12-15-25)47-40(56)62-41(4,5)6)20-45(57)36(48-38(54)26-16-13-17-27(46)18-26)35-43(9,29(51)19-30-44(35,21-58-30)61-24(3)50)37(53)34(59-23(2)49)31(22)42(45,7)8/h10-18,28-30,32-36,51-52,57H,19-21H2,1-9H3,(H,47,56)(H,48,54)/t28-,29-,30+,32-,33+,34+,35-,36-,43+,44-,45+/m0/s1
InChI key: BKPHHNLCHYTPPZ-UTQDIIBISA-N
SMILES: CC(=O)O[C@@H]1C2=C(C)[C@H](C[C@@](O)([C@@H](NC(=O)c3cccc(Cl)c3)[C@@H]3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)OC(=O)C)C2(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1
Systematic name  (3):
  • (2R,3S)-2-ヒドロキシ-3-(tert-ブトキシカルボニルアミノ)-3-フェニルプロピオン酸(2S)-1,7β-ジヒドロキシ-2α-(3-クロロベンゾイルアミノ)-4,10β-ジアセトキシ-9-オキソ-5β,20-エポキシタキサ-11-エン-13α-イル
  • (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-ビス(アセチルオキシ)-2-(3-クロロベンズアミド)-1,9-ジヒドロキシ-10,14,17,17-テトラメチル-11-オキソ-6-オキサテトラシクロ[11.3.1.03,10.04,7]ヘプタデカ-13-エン-15-イル (2R,3S)-3-{[(tert-ブトキシ)カルボニル]アミノ}-2-ヒドロキシ-3-フェニルプロパノアート
  • (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-bis(acetyloxy)-2-(3-chlorobenzamido)-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl (2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-3-phenylpropanoate
Other name (1):
  • (2R,3S)-2-Hydroxy-3-(tert-butoxycarbonylamino)-3-phenylpropionic acid (2S)-1,7β-dihydroxy-2α-(3-chlorobenzoylamino)-4,10β-diacetoxy-9-oxo-5β,20-epoxytaxa-11-ene-13α-yl ester
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