Chem
J-GLOBAL ID:200907017194118163   Nikkaji number:J1.213.788E

(2R,3S)-2-Hydroxy-3-(tert-butoxycarbonylamino)-5-methyl-4-hexenoic acid 1,7β-dihydroxy-2α-(3-methoxybenzoyloxy)-4-acetoxy-9-oxo-10β-(propionyloxy)-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)-5-メチル-4-ヘキセン酸1,7β-ジヒドロキシ-2α-(3-メトキシベンゾイルオキシ)-4-アセトキシ-9-オキソ-10β-(プロピオニルオキシ)-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: C45H61NO16
Molecular formula furigana: C45-H61-N-O16
Molecular weight: 871.974
InChI: InChI=1S/C45H61NO16/c1-13-31(49)59-34-32-23(4)28(58-39(53)33(50)27(17-22(2)3)46-40(54)62-41(6,7)8)20-45(55,42(32,9)10)37(60-38(52)25-15-14-16-26(18-25)56-12)35-43(11,36(34)51)29(48)19-30-44(35,21-57-30)61-24(5)47/h14-18,27-30,33-35,37,48,50,55H,13,19-21H2,1-12H3,(H,46,54)/t27-,28-,29-,30+,33+,34+,35-,37-,43+,44-,45+/m0/s1
InChI key: LWYWOSNAYMUZAZ-DDQWWYRKSA-N
SMILES: CCC(=O)O[C@@H]1C2=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)c3cccc(OC)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)C=C(C)C
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)-5-メチル-4-ヘキセン酸1,7β-ジヒドロキシ-2α-(3-メトキシベンゾイルオキシ)-4-アセトキシ-9-オキソ-10β-(プロピオニルオキシ)-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-(アセチルオキシ)-15-{[(2R,3S)-3-{[(tert-ブトキシ)カルボニル]アミノ}-2-ヒドロキシ-5-メチルヘキサ-4-エノイル]オキシ}-1,9-ジヒドロキシ-10,14,17,17-テトラメチル-11-オキソ-12-(プロパノイルオキシ)-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-2-イル 3-メトキシベンゾアート
  • (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-5-methylhex-4-enoyl]oxy}-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-12-(propanoyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl 3-methoxybenzoate
Other name (1):
  • (2R,3S)-2-Hydroxy-3-(tert-butoxycarbonylamino)-5-methyl-4-hexenoic acid 1,7β-dihydroxy-2α-(3-methoxybenzoyloxy)-4-acetoxy-9-oxo-10β-(propionyloxy)-5β,20-epoxytaxa-11-ene-13α-yl ester
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